REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hn6_1_C DATA FIRST_RESID -2 DATA SEQUENCE PGSMRLIIRP TYEDISKWAA NHVAQKINEF SPTKENPFIL GLPTGSSPIG DATA SEQUENCE MYKNLIELNK NKKISFQNVI TFNMDEYIGI EENHPESYHS FMWNNFFSHI DATA SEQUENCE DIKKENINIL NGNASNLKKE CEEYEKKIKS FGGIMLFVGG IGPDGHIAFN DATA SEQUENCE EPGSSLTSRT RIKTLTQDTI IANSRFFEGD VNKVPKNALT VGIGTIMDSQ DATA SEQUENCE EVLIIVNGHN KARALKHAIE KGVNHMWTIS ALQLHKNAII VSDKNATYEL DATA SEQUENCE KVGTVEYFND IERKNFNNDL K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.330 177.300 0.050 0.000 1.155 -2 P CA 0.000 63.131 63.100 0.052 0.000 0.800 -2 P CB 0.000 31.729 31.700 0.048 0.000 0.726 -1 G N 1.574 110.414 108.800 0.066 0.000 2.147 -1 G HA2 -0.019 3.941 3.960 -0.001 0.000 0.244 -1 G HA3 -0.019 3.941 3.960 -0.001 0.000 0.244 -1 G C 0.032 174.979 174.900 0.078 0.000 1.005 -1 G CA 0.584 45.723 45.100 0.065 0.000 0.713 -1 G HN 1.224 nan 8.290 nan 0.000 0.515 0 S N -1.522 114.237 115.700 0.097 0.000 2.651 0 S HA 0.772 5.242 4.470 -0.001 0.000 0.279 0 S C 0.144 174.842 174.600 0.163 0.000 1.148 0 S CA -0.039 58.239 58.200 0.132 0.000 0.837 0 S CB 1.698 64.981 63.200 0.139 0.000 1.138 0 S HN 1.233 nan 8.310 nan 0.000 0.478 1 M N 1.354 121.074 119.600 0.200 0.000 2.234 1 M HA 0.150 4.630 4.480 -0.001 0.000 0.326 1 M C -0.400 176.034 176.300 0.224 0.000 1.077 1 M CA 0.625 56.034 55.300 0.182 0.000 1.052 1 M CB 0.111 32.810 32.600 0.166 0.000 1.607 1 M HN 0.747 nan 8.290 nan 0.000 0.445 2 R N 3.579 124.129 120.500 0.084 0.000 2.637 2 R HA 0.655 4.995 4.340 -0.001 0.000 0.291 2 R C -1.509 174.674 176.300 -0.195 0.000 0.963 2 R CA -0.929 55.196 56.100 0.041 0.000 0.901 2 R CB 1.712 32.034 30.300 0.037 0.000 1.160 2 R HN 0.629 nan 8.270 nan 0.000 0.457 3 L N 4.029 125.081 121.223 -0.284 0.000 2.372 3 L HA 0.463 4.803 4.340 -0.001 0.000 0.273 3 L C -1.413 175.293 176.870 -0.273 0.000 0.989 3 L CA -0.550 54.046 54.840 -0.406 0.000 0.841 3 L CB 1.400 43.026 42.059 -0.722 0.000 1.225 3 L HN 0.486 nan 8.230 nan 0.000 0.414 4 I N 6.685 127.019 120.570 -0.393 0.000 2.330 4 I HA 0.383 4.552 4.170 -0.001 0.000 0.289 4 I C -0.053 175.819 176.117 -0.409 0.000 1.001 4 I CA -0.449 60.554 61.300 -0.495 0.000 1.193 4 I CB 0.998 38.364 38.000 -1.057 0.000 1.345 4 I HN 0.527 nan 8.210 nan 0.000 0.461 5 I N 6.842 127.249 120.570 -0.271 0.000 2.404 5 I HA 0.489 4.659 4.170 -0.001 0.000 0.293 5 I C 0.196 176.214 176.117 -0.164 0.000 0.992 5 I CA -0.577 60.612 61.300 -0.186 0.000 1.149 5 I CB 1.223 39.161 38.000 -0.104 0.000 1.315 5 I HN 0.398 nan 8.210 nan 0.000 0.446 6 R N 5.438 125.856 120.500 -0.137 0.000 2.836 6 R HA 0.415 4.755 4.340 -0.001 0.000 0.269 6 R C -2.187 174.081 176.300 -0.054 0.000 1.010 6 R CA -2.022 54.021 56.100 -0.095 0.000 0.930 6 R CB 1.056 31.294 30.300 -0.102 0.000 1.218 6 R HN 0.155 nan 8.270 nan 0.000 0.473 7 P HA -0.141 nan 4.420 nan 0.000 0.214 7 P C 0.514 177.808 177.300 -0.009 0.000 1.163 7 P CA 1.792 64.885 63.100 -0.011 0.000 0.889 7 P CB 0.208 31.907 31.700 -0.003 0.000 0.790 8 T N -6.187 108.364 114.554 -0.005 0.000 2.907 8 T HA 0.279 4.629 4.350 -0.001 0.000 0.290 8 T C 0.500 175.222 174.700 0.036 0.000 1.066 8 T CA -0.730 61.382 62.100 0.021 0.000 1.012 8 T CB 0.587 69.475 68.868 0.032 0.000 1.184 8 T HN -0.075 nan 8.240 nan 0.000 0.522 9 Y N 1.235 121.511 120.300 -0.040 0.000 2.151 9 Y HA -0.123 4.427 4.550 -0.001 0.000 0.284 9 Y C 2.161 178.051 175.900 -0.016 0.000 1.166 9 Y CA 2.225 60.304 58.100 -0.034 0.000 1.163 9 Y CB -0.430 38.010 38.460 -0.034 0.000 0.974 9 Y HN 0.786 nan 8.280 nan 0.000 0.511 10 E N 0.452 120.603 120.200 -0.081 0.000 2.077 10 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 10 E C 1.871 178.396 176.600 -0.124 0.000 0.989 10 E CA 1.627 57.949 56.400 -0.130 0.000 0.800 10 E CB -0.365 29.326 29.700 -0.015 0.000 0.746 10 E HN 0.568 nan 8.360 nan 0.000 0.452 11 D N 0.366 120.725 120.400 -0.069 0.000 2.084 11 D HA -0.131 4.508 4.640 -0.001 0.000 0.194 11 D C 2.175 178.465 176.300 -0.017 0.000 0.990 11 D CA 1.322 55.305 54.000 -0.029 0.000 0.826 11 D CB -0.427 40.363 40.800 -0.017 0.000 0.971 11 D HN 0.356 nan 8.370 nan 0.000 0.453 12 I N -0.340 120.186 120.570 -0.072 0.000 2.286 12 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 12 I C 2.018 178.099 176.117 -0.060 0.000 1.115 12 I CA 1.152 62.421 61.300 -0.051 0.000 1.392 12 I CB -0.304 37.636 38.000 -0.100 0.000 1.065 12 I HN -0.224 nan 8.210 nan 0.000 0.418 13 S N 1.407 116.952 115.700 -0.259 0.000 2.353 13 S HA -0.228 4.241 4.470 -0.001 0.000 0.222 13 S C 2.003 176.532 174.600 -0.119 0.000 1.035 13 S CA 2.001 60.028 58.200 -0.289 0.000 1.025 13 S CB -0.417 62.487 63.200 -0.494 0.000 0.902 13 S HN 0.482 nan 8.310 nan 0.000 0.440 14 K N -0.286 120.067 120.400 -0.078 0.000 2.063 14 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 14 K C 1.968 178.577 176.600 0.015 0.000 1.048 14 K CA 1.580 57.851 56.287 -0.027 0.000 0.928 14 K CB -0.266 32.226 32.500 -0.013 0.000 0.713 14 K HN 0.502 nan 8.250 nan 0.000 0.442 15 W N 0.806 122.056 121.300 -0.084 0.000 2.355 15 W HA -0.220 4.440 4.660 -0.001 0.000 0.309 15 W C 2.008 178.509 176.519 -0.030 0.000 1.206 15 W CA 2.314 59.627 57.345 -0.054 0.000 1.284 15 W CB -0.334 29.085 29.460 -0.069 0.000 1.145 15 W HN 0.185 nan 8.180 nan 0.000 0.502 16 A N 0.574 123.561 122.820 0.279 0.000 1.877 16 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 16 A C 2.066 179.627 177.584 -0.039 0.000 1.186 16 A CA 2.572 54.697 52.037 0.147 0.000 0.620 16 A CB -1.593 17.470 19.000 0.104 0.000 0.822 16 A HN 0.410 nan 8.150 nan 0.000 0.443 17 A N 0.459 123.240 122.820 -0.064 0.000 1.883 17 A HA -0.250 4.069 4.320 -0.001 0.000 0.217 17 A C 1.910 179.430 177.584 -0.107 0.000 1.186 17 A CA 2.043 54.042 52.037 -0.064 0.000 0.624 17 A CB -0.741 18.235 19.000 -0.041 0.000 0.822 17 A HN 0.552 nan 8.150 nan 0.000 0.444 18 N N -1.052 117.543 118.700 -0.176 0.000 2.166 18 N HA -0.160 4.580 4.740 -0.001 0.000 0.186 18 N C 1.592 176.917 175.510 -0.307 0.000 1.019 18 N CA 1.712 54.620 53.050 -0.236 0.000 0.856 18 N CB -0.682 37.641 38.487 -0.274 0.000 0.993 18 N HN 0.798 nan 8.380 nan 0.000 0.426 19 H N 0.555 119.311 119.070 -0.524 0.000 2.321 19 H HA 0.039 4.594 4.556 -0.001 0.000 0.300 19 H C 1.879 177.052 175.328 -0.258 0.000 1.087 19 H CA 1.427 57.171 56.048 -0.508 0.000 1.319 19 H CB -0.171 29.164 29.762 -0.712 0.000 1.379 19 H HN -0.093 nan 8.280 nan 0.000 0.501 20 V N 0.761 120.583 119.914 -0.153 0.000 2.255 20 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 20 V C 2.745 178.689 176.094 -0.251 0.000 1.051 20 V CA 1.790 64.003 62.300 -0.145 0.000 1.018 20 V CB -1.356 30.458 31.823 -0.015 0.000 0.641 20 V HN 0.694 nan 8.190 nan 0.000 0.445 21 A N -0.700 121.997 122.820 -0.206 0.000 1.892 21 A HA -0.345 3.975 4.320 -0.001 0.000 0.218 21 A C 2.173 179.595 177.584 -0.270 0.000 1.188 21 A CA 2.350 54.249 52.037 -0.229 0.000 0.631 21 A CB -0.606 18.297 19.000 -0.163 0.000 0.822 21 A HN 0.657 nan 8.150 nan 0.000 0.447 22 Q N -0.649 118.986 119.800 -0.276 0.000 2.030 22 Q HA -0.204 4.135 4.340 -0.001 0.000 0.204 22 Q C 2.103 177.943 176.000 -0.266 0.000 0.986 22 Q CA 1.606 57.254 55.803 -0.258 0.000 0.843 22 Q CB -0.222 28.346 28.738 -0.284 0.000 0.904 22 Q HN 0.427 nan 8.270 nan 0.000 0.420 23 K N 0.657 120.844 120.400 -0.354 0.000 2.057 23 K HA -0.104 4.215 4.320 -0.001 0.000 0.207 23 K C 2.010 178.416 176.600 -0.322 0.000 1.049 23 K CA 1.120 57.257 56.287 -0.250 0.000 0.931 23 K CB -0.372 32.017 32.500 -0.184 0.000 0.714 23 K HN 0.302 nan 8.250 nan 0.000 0.440 24 I N 1.538 121.732 120.570 -0.626 0.000 2.163 24 I HA -0.273 3.897 4.170 -0.001 0.000 0.240 24 I C 1.874 177.838 176.117 -0.256 0.000 1.081 24 I CA 1.019 61.877 61.300 -0.737 0.000 1.353 24 I CB -0.370 37.154 38.000 -0.794 0.000 1.054 24 I HN 0.134 nan 8.210 nan 0.000 0.407 25 N N 0.913 119.479 118.700 -0.223 0.000 2.149 25 N HA -0.194 4.545 4.740 -0.001 0.000 0.188 25 N C 1.714 177.189 175.510 -0.059 0.000 1.019 25 N CA 1.370 54.342 53.050 -0.129 0.000 0.857 25 N CB -0.257 38.148 38.487 -0.137 0.000 0.997 25 N HN 0.455 nan 8.380 nan 0.000 0.426 26 E N -0.738 119.438 120.200 -0.040 0.000 2.208 26 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 26 E C 1.357 177.999 176.600 0.070 0.000 0.988 26 E CA 0.317 56.720 56.400 0.005 0.000 0.828 26 E CB -0.079 29.627 29.700 0.010 0.000 0.763 26 E HN 0.312 nan 8.360 nan 0.000 0.478 27 F N 0.818 120.762 119.950 -0.010 0.000 2.270 27 F HA 0.055 4.582 4.527 -0.001 0.000 0.295 27 F C 0.844 176.665 175.800 0.035 0.000 1.087 27 F CA 0.893 58.935 58.000 0.070 0.000 1.365 27 F CB 0.459 39.606 39.000 0.246 0.000 1.056 27 F HN -0.260 nan 8.300 nan 0.000 0.506 28 S N 1.350 117.114 115.700 0.107 0.000 3.625 28 S HA -0.110 4.359 4.470 -0.001 0.000 0.426 28 S C -2.377 172.243 174.600 0.034 0.000 0.884 28 S CA 0.035 58.238 58.200 0.005 0.000 1.322 28 S CB -1.375 61.778 63.200 -0.078 0.000 0.905 28 S HN 0.358 nan 8.310 nan 0.000 0.586 29 P HA 0.437 nan 4.420 nan 0.000 0.276 29 P C 0.071 177.450 177.300 0.131 0.000 1.244 29 P CA -0.181 63.114 63.100 0.324 0.000 0.801 29 P CB 1.058 33.011 31.700 0.422 0.000 1.006 30 T N -3.850 110.777 114.554 0.121 0.000 2.888 30 T HA 0.600 4.949 4.350 -0.001 0.000 0.288 30 T C 1.347 176.093 174.700 0.078 0.000 1.063 30 T CA -0.303 61.837 62.100 0.066 0.000 1.010 30 T CB 0.710 69.598 68.868 0.034 0.000 1.214 30 T HN 0.266 nan 8.240 nan 0.000 0.533 31 K N 0.191 120.623 120.400 0.053 0.000 2.152 31 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 31 K C 1.826 178.468 176.600 0.069 0.000 1.048 31 K CA 2.247 58.566 56.287 0.052 0.000 0.933 31 K CB -1.252 31.271 32.500 0.039 0.000 0.721 31 K HN 0.813 nan 8.250 nan 0.000 0.447 32 E N 0.396 120.637 120.200 0.068 0.000 2.170 32 E HA 0.034 4.383 4.350 -0.001 0.000 0.191 32 E C 0.167 176.830 176.600 0.105 0.000 0.981 32 E CA 0.708 57.154 56.400 0.076 0.000 0.830 32 E CB 0.446 30.177 29.700 0.053 0.000 0.775 32 E HN 0.536 nan 8.360 nan 0.000 0.470 33 N N 1.423 120.197 118.700 0.123 0.000 2.791 33 N HA 0.186 4.926 4.740 -0.001 0.000 0.265 33 N C -2.756 172.942 175.510 0.313 0.000 1.580 33 N CA -0.975 52.194 53.050 0.198 0.000 0.809 33 N CB 1.729 40.302 38.487 0.143 0.000 1.178 33 N HN 0.082 nan 8.380 nan 0.000 0.499 34 P HA 0.220 nan 4.420 nan 0.000 0.278 34 P C -0.589 176.754 177.300 0.070 0.000 1.258 34 P CA -0.443 62.751 63.100 0.156 0.000 0.811 34 P CB 1.119 32.819 31.700 0.000 0.000 1.063 35 F N 1.895 121.761 119.950 -0.140 0.000 2.410 35 F HA 0.314 4.840 4.527 -0.001 0.000 0.348 35 F C 0.059 175.702 175.800 -0.261 0.000 1.106 35 F CA -0.556 57.198 58.000 -0.411 0.000 1.163 35 F CB 0.396 39.204 39.000 -0.320 0.000 1.129 35 F HN 0.048 nan 8.300 nan 0.000 0.516 36 I N 8.080 128.198 120.570 -0.753 0.000 2.307 36 I HA 0.264 4.434 4.170 -0.001 0.000 0.289 36 I C -0.870 175.030 176.117 -0.362 0.000 1.021 36 I CA -0.768 60.293 61.300 -0.398 0.000 1.224 36 I CB 0.727 38.550 38.000 -0.295 0.000 1.376 36 I HN 0.446 nan 8.210 nan 0.000 0.470 37 L N 6.213 127.425 121.223 -0.020 0.000 2.325 37 L HA 0.800 5.140 4.340 -0.001 0.000 0.281 37 L C 0.216 177.041 176.870 -0.074 0.000 1.004 37 L CA 0.043 54.937 54.840 0.089 0.000 0.823 37 L CB 1.732 43.996 42.059 0.342 0.000 1.236 37 L HN 0.624 nan 8.230 nan 0.000 0.415 38 G N 5.667 114.241 108.800 -0.376 0.000 2.377 38 G HA2 0.612 4.572 3.960 -0.001 0.000 0.299 38 G HA3 0.612 4.572 3.960 -0.001 0.000 0.299 38 G C -1.183 173.558 174.900 -0.264 0.000 1.150 38 G CA -0.476 44.075 45.100 -0.915 0.000 0.847 38 G HN 0.616 nan 8.290 nan 0.000 0.501 39 L N 3.017 124.251 121.223 0.018 0.000 2.371 39 L HA 0.592 4.931 4.340 -0.001 0.000 0.262 39 L C -2.266 174.731 176.870 0.212 0.000 1.006 39 L CA -1.951 52.993 54.840 0.174 0.000 0.818 39 L CB 3.512 45.679 42.059 0.181 0.000 1.354 39 L HN 0.400 nan 8.230 nan 0.000 0.415 40 P HA 0.476 nan 4.420 nan 0.000 0.290 40 P C -1.122 176.086 177.300 -0.153 0.000 1.302 40 P CA -0.408 62.669 63.100 -0.037 0.000 0.893 40 P CB 2.313 33.968 31.700 -0.075 0.000 1.272 41 T N -4.031 110.214 114.554 -0.515 0.000 2.780 41 T HA 0.729 5.078 4.350 -0.001 0.000 0.263 41 T C 0.558 174.756 174.700 -0.837 0.000 0.993 41 T CA -0.020 61.472 62.100 -1.013 0.000 1.010 41 T CB -0.047 67.737 68.868 -1.806 0.000 1.642 41 T HN 0.842 nan 8.240 nan 0.000 0.587 42 G N 0.043 108.176 108.800 -1.112 0.000 2.796 42 G HA2 -0.117 3.843 3.960 -0.001 0.000 0.571 42 G HA3 -0.117 3.843 3.960 -0.001 0.000 0.571 42 G C 0.617 175.496 174.900 -0.034 0.000 1.370 42 G CA 0.303 45.108 45.100 -0.493 0.000 0.856 42 G HN 1.639 nan 8.290 nan 0.000 0.538 43 S N -0.823 115.009 115.700 0.220 0.000 2.470 43 S HA 0.103 4.573 4.470 -0.001 0.000 0.225 43 S C 2.391 177.085 174.600 0.158 0.000 1.006 43 S CA 1.519 59.877 58.200 0.264 0.000 0.934 43 S CB 0.050 63.387 63.200 0.229 0.000 0.778 43 S HN 1.047 nan 8.310 nan 0.000 0.517 44 S N 3.072 118.827 115.700 0.091 0.000 2.372 44 S HA -0.051 4.419 4.470 -0.001 0.000 0.227 44 S C -0.491 174.205 174.600 0.159 0.000 1.044 44 S CA 1.761 60.036 58.200 0.125 0.000 1.050 44 S CB -1.011 62.209 63.200 0.033 0.000 0.901 44 S HN 0.605 nan 8.310 nan 0.000 0.447 45 P HA 0.229 nan 4.420 nan 0.000 0.255 45 P C 1.121 178.254 177.300 -0.279 0.000 1.248 45 P CA 0.278 63.218 63.100 -0.266 0.000 0.807 45 P CB -0.132 31.263 31.700 -0.507 0.000 1.150 46 I N 0.705 121.351 120.570 0.127 0.000 2.151 46 I HA -0.230 3.940 4.170 -0.001 0.000 0.243 46 I C 2.654 178.836 176.117 0.108 0.000 1.080 46 I CA 2.024 63.452 61.300 0.212 0.000 1.339 46 I CB -1.223 36.934 38.000 0.261 0.000 1.039 46 I HN 0.025 nan 8.210 nan 0.000 0.409 47 G N 0.420 109.294 108.800 0.124 0.000 2.491 47 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.218 47 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.218 47 G C 1.731 176.548 174.900 -0.139 0.000 1.180 47 G CA 1.054 46.108 45.100 -0.076 0.000 0.774 47 G HN 0.338 nan 8.290 nan 0.000 0.562 48 M N -0.846 118.614 119.600 -0.233 0.000 2.108 48 M HA -0.129 4.351 4.480 -0.001 0.000 0.261 48 M C 2.444 178.626 176.300 -0.196 0.000 1.066 48 M CA 1.570 56.720 55.300 -0.250 0.000 1.107 48 M CB -0.242 32.143 32.600 -0.358 0.000 1.356 48 M HN 0.305 nan 8.290 nan 0.000 0.406 49 Y N 0.919 121.110 120.300 -0.183 0.000 2.145 49 Y HA -0.219 4.330 4.550 -0.001 0.000 0.286 49 Y C 2.372 178.269 175.900 -0.005 0.000 1.145 49 Y CA 1.607 59.559 58.100 -0.246 0.000 1.148 49 Y CB -0.979 37.311 38.460 -0.284 0.000 0.981 49 Y HN 0.261 nan 8.280 nan 0.000 0.507 50 K N -0.103 120.384 120.400 0.146 0.000 2.032 50 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 50 K C 1.873 178.519 176.600 0.076 0.000 1.048 50 K CA 1.509 57.849 56.287 0.088 0.000 0.927 50 K CB -0.278 32.249 32.500 0.044 0.000 0.712 50 K HN 0.326 nan 8.250 nan 0.000 0.441 51 N N 0.999 119.725 118.700 0.044 0.000 2.120 51 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 51 N C 1.906 177.473 175.510 0.095 0.000 1.024 51 N CA 1.047 54.119 53.050 0.037 0.000 0.852 51 N CB -0.109 38.371 38.487 -0.011 0.000 1.003 51 N HN 0.145 nan 8.380 nan 0.000 0.424 52 L N 0.934 122.252 121.223 0.158 0.000 2.131 52 L HA -0.093 4.246 4.340 -0.001 0.000 0.210 52 L C 2.201 179.283 176.870 0.353 0.000 1.092 52 L CA 0.659 55.682 54.840 0.304 0.000 0.759 52 L CB -0.270 42.061 42.059 0.454 0.000 0.903 52 L HN 0.111 nan 8.230 nan 0.000 0.435 53 I N -0.384 120.364 120.570 0.298 0.000 2.179 53 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 53 I C 2.433 178.627 176.117 0.129 0.000 1.088 53 I CA 1.400 62.818 61.300 0.196 0.000 1.357 53 I CB -0.313 37.765 38.000 0.130 0.000 1.051 53 I HN 0.271 nan 8.210 nan 0.000 0.409 54 E N 0.774 121.030 120.200 0.093 0.000 2.077 54 E HA -0.214 4.136 4.350 -0.001 0.000 0.193 54 E C 2.356 178.991 176.600 0.060 0.000 0.989 54 E CA 1.175 57.609 56.400 0.057 0.000 0.800 54 E CB -0.180 29.541 29.700 0.035 0.000 0.746 54 E HN 0.463 nan 8.360 nan 0.000 0.452 55 L N 1.272 122.540 121.223 0.074 0.000 2.079 55 L HA -0.229 4.110 4.340 -0.001 0.000 0.210 55 L C 2.479 179.384 176.870 0.058 0.000 1.081 55 L CA 1.025 55.895 54.840 0.051 0.000 0.752 55 L CB -0.513 41.573 42.059 0.044 0.000 0.896 55 L HN 0.258 nan 8.230 nan 0.000 0.433 56 N N 0.260 119.033 118.700 0.122 0.000 2.080 56 N HA -0.210 4.530 4.740 -0.001 0.000 0.189 56 N C 1.883 177.438 175.510 0.075 0.000 1.036 56 N CA 1.191 54.318 53.050 0.129 0.000 0.846 56 N CB 0.104 38.744 38.487 0.254 0.000 1.015 56 N HN 0.252 nan 8.380 nan 0.000 0.423 57 K N 0.372 120.815 120.400 0.071 0.000 2.113 57 K HA -0.083 4.237 4.320 -0.001 0.000 0.208 57 K C 0.756 177.373 176.600 0.028 0.000 1.047 57 K CA 1.210 57.524 56.287 0.045 0.000 0.928 57 K CB -0.025 32.499 32.500 0.039 0.000 0.716 57 K HN 0.251 nan 8.250 nan 0.000 0.446 58 N N 0.852 119.567 118.700 0.024 0.000 2.313 58 N HA -0.003 4.736 4.740 -0.001 0.000 0.207 58 N C -0.637 174.873 175.510 0.000 0.000 1.141 58 N CA 0.319 53.375 53.050 0.010 0.000 0.830 58 N CB 0.733 39.224 38.487 0.006 0.000 1.008 58 N HN 0.011 nan 8.380 nan 0.000 0.481 59 K N -0.204 120.196 120.400 0.000 0.000 3.160 59 K HA -0.166 4.154 4.320 -0.001 0.000 0.280 59 K C 0.324 176.903 176.600 -0.034 0.000 1.154 59 K CA 0.481 56.759 56.287 -0.015 0.000 0.822 59 K CB -1.235 31.257 32.500 -0.013 0.000 1.239 59 K HN 0.263 nan 8.250 nan 0.000 0.489 60 K N -0.086 120.290 120.400 -0.039 0.000 2.374 60 K HA 0.301 4.620 4.320 -0.001 0.000 0.196 60 K C 0.947 177.486 176.600 -0.101 0.000 1.023 60 K CA 0.017 56.269 56.287 -0.059 0.000 1.103 60 K CB 0.691 33.162 32.500 -0.048 0.000 0.848 60 K HN 0.470 nan 8.250 nan 0.000 0.528 61 I N -0.557 119.939 120.570 -0.122 0.000 2.785 61 I HA 0.140 4.309 4.170 -0.001 0.000 0.293 61 I C -1.792 174.167 176.117 -0.264 0.000 1.446 61 I CA -0.436 60.721 61.300 -0.239 0.000 1.028 61 I CB 2.242 40.053 38.000 -0.316 0.000 1.349 61 I HN -0.134 nan 8.210 nan 0.000 0.438 62 S N 4.503 119.997 115.700 -0.344 0.000 2.542 62 S HA 0.615 5.085 4.470 -0.001 0.000 0.293 62 S C -0.509 173.818 174.600 -0.455 0.000 1.089 62 S CA -0.405 57.634 58.200 -0.268 0.000 0.961 62 S CB 1.248 64.377 63.200 -0.119 0.000 1.062 62 S HN 0.489 nan 8.310 nan 0.000 0.483 63 F N 2.148 122.074 119.950 -0.040 0.000 2.641 63 F HA 0.316 4.842 4.527 -0.001 0.000 0.302 63 F C 2.263 178.031 175.800 -0.053 0.000 1.098 63 F CA -0.388 57.584 58.000 -0.047 0.000 1.318 63 F CB 0.311 39.266 39.000 -0.076 0.000 1.035 63 F HN 0.518 nan 8.300 nan 0.000 0.551 64 Q N 0.576 120.412 119.800 0.061 0.000 2.096 64 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 64 Q C 0.680 176.695 176.000 0.026 0.000 0.982 64 Q CA 1.234 57.057 55.803 0.034 0.000 0.850 64 Q CB -0.200 28.547 28.738 0.015 0.000 0.901 64 Q HN 0.387 nan 8.270 nan 0.000 0.422 65 N N -0.005 118.713 118.700 0.031 0.000 2.458 65 N HA 0.133 4.873 4.740 -0.001 0.000 0.274 65 N C -0.945 174.601 175.510 0.060 0.000 1.242 65 N CA 0.050 53.124 53.050 0.040 0.000 0.904 65 N CB 1.476 39.999 38.487 0.059 0.000 1.206 65 N HN -0.095 nan 8.380 nan 0.000 0.510 66 V N 1.667 121.623 119.914 0.071 0.000 2.417 66 V HA 0.467 4.586 4.120 -0.001 0.000 0.291 66 V C 0.297 176.394 176.094 0.006 0.000 1.024 66 V CA -0.635 61.738 62.300 0.121 0.000 0.861 66 V CB 2.076 34.067 31.823 0.280 0.000 0.985 66 V HN 0.075 nan 8.190 nan 0.000 0.436 67 I N 4.639 125.161 120.570 -0.080 0.000 2.354 67 I HA 0.464 4.634 4.170 -0.001 0.000 0.292 67 I C 0.453 176.465 176.117 -0.175 0.000 0.989 67 I CA -0.142 61.007 61.300 -0.253 0.000 1.188 67 I CB 2.146 39.839 38.000 -0.512 0.000 1.342 67 I HN 0.743 nan 8.210 nan 0.000 0.457 68 T N 2.477 116.881 114.554 -0.250 0.000 2.925 68 T HA 0.667 5.017 4.350 -0.001 0.000 0.285 68 T C -0.732 173.774 174.700 -0.323 0.000 1.021 68 T CA -0.593 61.436 62.100 -0.118 0.000 1.042 68 T CB 1.436 70.333 68.868 0.048 0.000 1.037 68 T HN 0.171 nan 8.240 nan 0.000 0.481 69 F N 1.411 121.315 119.950 -0.077 0.000 2.518 69 F HA 0.451 4.977 4.527 -0.001 0.000 0.323 69 F C 0.638 176.496 175.800 0.097 0.000 1.129 69 F CA -0.985 57.011 58.000 -0.007 0.000 0.920 69 F CB 2.018 40.909 39.000 -0.181 0.000 1.160 69 F HN 0.580 nan 8.300 nan 0.000 0.440 70 N N 3.155 122.097 118.700 0.402 0.000 2.493 70 N HA 0.310 5.050 4.740 -0.001 0.000 0.275 70 N C 0.954 176.714 175.510 0.418 0.000 1.186 70 N CA -0.334 52.906 53.050 0.317 0.000 0.978 70 N CB 1.450 40.052 38.487 0.192 0.000 1.184 70 N HN 0.704 nan 8.380 nan 0.000 0.487 71 M N 0.108 119.903 119.600 0.325 0.000 2.175 71 M HA -0.147 4.332 4.480 -0.001 0.000 0.264 71 M C -0.352 176.060 176.300 0.187 0.000 1.063 71 M CA 1.577 57.056 55.300 0.297 0.000 1.119 71 M CB -0.178 32.490 32.600 0.114 0.000 1.377 71 M HN 0.587 nan 8.290 nan 0.000 0.415 72 D N -1.981 118.504 120.400 0.142 0.000 2.671 72 D HA 0.518 5.157 4.640 -0.001 0.000 0.273 72 D C -1.130 175.351 176.300 0.302 0.000 1.264 72 D CA -0.770 53.349 54.000 0.198 0.000 0.788 72 D CB 1.160 42.126 40.800 0.277 0.000 1.324 72 D HN -0.108 nan 8.370 nan 0.000 0.424 73 E N -1.077 119.247 120.200 0.208 0.000 2.380 73 E HA 0.395 4.745 4.350 -0.001 0.000 0.281 73 E C -1.859 174.696 176.600 -0.076 0.000 0.999 73 E CA -0.586 55.864 56.400 0.084 0.000 0.800 73 E CB 0.988 30.796 29.700 0.180 0.000 1.228 73 E HN 0.425 nan 8.360 nan 0.000 0.436 74 Y N 2.001 122.240 120.300 -0.103 0.000 2.379 74 Y HA 0.294 4.843 4.550 -0.001 0.000 0.337 74 Y C 0.767 176.625 175.900 -0.070 0.000 1.238 74 Y CA -0.071 57.949 58.100 -0.133 0.000 1.405 74 Y CB 0.585 38.957 38.460 -0.146 0.000 1.310 74 Y HN 0.388 nan 8.280 nan 0.000 0.569 75 I N 1.902 122.519 120.570 0.079 0.000 2.441 75 I HA 0.193 4.363 4.170 -0.001 0.000 0.287 75 I C 0.989 177.116 176.117 0.016 0.000 1.049 75 I CA 0.602 61.919 61.300 0.028 0.000 1.381 75 I CB 0.655 38.646 38.000 -0.016 0.000 1.409 75 I HN 0.960 nan 8.210 nan 0.000 0.523 76 G N 5.600 114.409 108.800 0.015 0.000 2.143 76 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.249 76 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.249 76 G C 0.029 174.923 174.900 -0.010 0.000 0.981 76 G CA -0.159 44.936 45.100 -0.007 0.000 0.665 76 G HN 0.564 nan 8.290 nan 0.000 0.528 77 I N 1.135 121.719 120.570 0.024 0.000 2.499 77 I HA 0.628 4.798 4.170 -0.001 0.000 0.296 77 I C 0.865 177.010 176.117 0.047 0.000 0.992 77 I CA -0.021 61.297 61.300 0.029 0.000 1.297 77 I CB 0.824 38.873 38.000 0.083 0.000 1.410 77 I HN 0.362 nan 8.210 nan 0.000 0.507 78 E N 5.316 125.545 120.200 0.048 0.000 2.406 78 E HA -0.029 4.320 4.350 -0.001 0.000 0.258 78 E C 0.879 177.525 176.600 0.076 0.000 1.043 78 E CA 0.260 56.695 56.400 0.057 0.000 0.929 78 E CB 0.395 30.145 29.700 0.085 0.000 0.969 78 E HN 0.870 nan 8.360 nan 0.000 0.462 79 E N 2.144 122.340 120.200 -0.008 0.000 2.169 79 E HA -0.300 4.050 4.350 -0.001 0.000 0.202 79 E C 1.392 178.017 176.600 0.042 0.000 1.016 79 E CA 2.116 58.471 56.400 -0.075 0.000 0.817 79 E CB 0.075 29.638 29.700 -0.228 0.000 0.736 79 E HN 0.615 nan 8.360 nan 0.000 0.462 80 N N -0.503 118.222 118.700 0.042 0.000 2.336 80 N HA -0.060 4.680 4.740 -0.001 0.000 0.189 80 N C -0.411 175.146 175.510 0.079 0.000 1.113 80 N CA 0.078 53.154 53.050 0.043 0.000 0.858 80 N CB 0.145 38.625 38.487 -0.011 0.000 0.970 80 N HN 0.201 nan 8.380 nan 0.000 0.471 81 H N 0.645 119.748 119.070 0.055 0.000 2.848 81 H HA 0.067 4.622 4.556 -0.001 0.000 0.341 81 H C -1.663 173.719 175.328 0.089 0.000 1.060 81 H CA -1.078 55.010 56.048 0.065 0.000 1.444 81 H CB 1.453 31.257 29.762 0.071 0.000 1.446 81 H HN 0.040 nan 8.280 nan 0.000 0.583 82 P HA -0.109 nan 4.420 nan 0.000 0.223 82 P C 0.564 177.951 177.300 0.145 0.000 1.144 82 P CA 1.294 64.376 63.100 -0.031 0.000 0.783 82 P CB 0.234 31.843 31.700 -0.152 0.000 0.771 83 E N -0.740 119.649 120.200 0.315 0.000 2.442 83 E HA 0.006 4.356 4.350 -0.001 0.000 0.195 83 E C 0.782 177.485 176.600 0.170 0.000 1.030 83 E CA 0.006 56.454 56.400 0.080 0.000 0.869 83 E CB -0.042 29.524 29.700 -0.224 0.000 0.857 83 E HN 0.305 nan 8.360 nan 0.000 0.505 84 S N -0.366 115.522 115.700 0.314 0.000 2.603 84 S HA 0.057 4.526 4.470 -0.001 0.000 0.268 84 S C 0.679 175.560 174.600 0.469 0.000 1.317 84 S CA -0.641 57.777 58.200 0.363 0.000 1.012 84 S CB 0.536 63.945 63.200 0.348 0.000 0.926 84 S HN 0.022 nan 8.310 nan 0.000 0.539 85 Y N 0.826 121.314 120.300 0.315 0.000 2.314 85 Y HA 0.015 4.565 4.550 -0.001 0.000 0.293 85 Y C 2.459 178.508 175.900 0.248 0.000 1.129 85 Y CA 1.142 59.352 58.100 0.184 0.000 1.201 85 Y CB -1.674 36.795 38.460 0.015 0.000 0.999 85 Y HN 0.827 nan 8.280 nan 0.000 0.541 86 H N -0.681 118.635 119.070 0.409 0.000 2.265 86 H HA -0.181 4.374 4.556 -0.001 0.000 0.293 86 H C 2.452 178.065 175.328 0.475 0.000 1.089 86 H CA 2.550 58.850 56.048 0.421 0.000 1.244 86 H CB -0.370 29.590 29.762 0.331 0.000 1.355 86 H HN 0.108 nan 8.280 nan 0.000 0.485 87 S N -0.084 115.917 115.700 0.501 0.000 2.368 87 S HA -0.162 4.307 4.470 -0.001 0.000 0.225 87 S C 1.923 176.721 174.600 0.330 0.000 1.030 87 S CA 1.106 59.531 58.200 0.374 0.000 0.999 87 S CB -0.467 62.884 63.200 0.253 0.000 0.844 87 S HN 0.365 nan 8.310 nan 0.000 0.459 88 F N 2.489 122.560 119.950 0.201 0.000 2.091 88 F HA -0.174 4.353 4.527 -0.001 0.000 0.299 88 F C 2.117 177.908 175.800 -0.015 0.000 1.103 88 F CA 1.462 59.520 58.000 0.097 0.000 1.228 88 F CB -0.319 38.726 39.000 0.075 0.000 0.984 88 F HN 0.084 nan 8.300 nan 0.000 0.477 89 M N -1.235 118.506 119.600 0.234 0.000 2.175 89 M HA -0.206 4.273 4.480 -0.001 0.000 0.264 89 M C 2.081 178.134 176.300 -0.412 0.000 1.063 89 M CA 1.438 56.608 55.300 -0.217 0.000 1.119 89 M CB -1.819 30.637 32.600 -0.240 0.000 1.377 89 M HN 0.376 nan 8.290 nan 0.000 0.415 90 W N 1.081 122.370 121.300 -0.018 0.000 2.409 90 W HA -0.133 4.527 4.660 -0.001 0.000 0.299 90 W C 2.252 178.693 176.519 -0.131 0.000 1.203 90 W CA 0.836 58.178 57.345 -0.006 0.000 1.298 90 W CB -0.562 28.936 29.460 0.064 0.000 1.127 90 W HN 0.276 nan 8.180 nan 0.000 0.528 91 N N -0.198 118.559 118.700 0.094 0.000 2.135 91 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 91 N C 1.237 176.757 175.510 0.017 0.000 1.027 91 N CA 1.239 54.310 53.050 0.035 0.000 0.849 91 N CB -0.863 37.636 38.487 0.020 0.000 1.002 91 N HN 0.197 nan 8.380 nan 0.000 0.425 92 N N -0.710 117.857 118.700 -0.222 0.000 2.416 92 N HA -0.020 4.720 4.740 -0.001 0.000 0.177 92 N C 0.623 176.071 175.510 -0.103 0.000 1.036 92 N CA 0.536 53.433 53.050 -0.254 0.000 0.901 92 N CB 0.337 38.421 38.487 -0.672 0.000 0.976 92 N HN 0.171 nan 8.380 nan 0.000 0.444 93 F N -0.826 118.835 119.950 -0.481 0.000 1.835 93 F HA 0.216 4.743 4.527 -0.001 0.000 0.231 93 F C 1.004 176.515 175.800 -0.482 0.000 1.216 93 F CA -0.350 57.277 58.000 -0.621 0.000 1.310 93 F CB -0.613 37.593 39.000 -1.323 0.000 1.827 93 F HN -0.314 nan 8.300 nan 0.000 0.352 94 F N 1.419 120.921 119.950 -0.746 0.000 2.202 94 F HA -0.084 4.442 4.527 -0.001 0.000 0.301 94 F C 2.575 177.957 175.800 -0.696 0.000 1.082 94 F CA 1.538 58.897 58.000 -1.069 0.000 1.313 94 F CB -1.718 36.263 39.000 -1.698 0.000 1.024 94 F HN -0.044 nan 8.300 nan 0.000 0.495 95 S N -1.611 113.956 115.700 -0.222 0.000 2.469 95 S HA -0.138 4.332 4.470 -0.001 0.000 0.238 95 S C 1.243 175.601 174.600 -0.404 0.000 0.998 95 S CA 0.935 59.021 58.200 -0.189 0.000 0.957 95 S CB -0.424 62.497 63.200 -0.464 0.000 0.764 95 S HN 0.478 nan 8.310 nan 0.000 0.514 96 H N -0.125 118.870 119.070 -0.124 0.000 2.674 96 H HA 0.416 4.971 4.556 -0.001 0.000 0.274 96 H C 0.374 175.611 175.328 -0.150 0.000 1.121 96 H CA -0.081 55.904 56.048 -0.103 0.000 1.132 96 H CB 0.183 29.900 29.762 -0.075 0.000 1.606 96 H HN 0.456 nan 8.280 nan 0.000 0.558 97 I N -1.717 118.742 120.570 -0.185 0.000 3.145 97 I HA 0.298 4.468 4.170 -0.001 0.000 0.313 97 I C -0.130 175.927 176.117 -0.101 0.000 1.122 97 I CA -1.204 59.987 61.300 -0.182 0.000 0.987 97 I CB 2.446 40.108 38.000 -0.564 0.000 1.236 97 I HN -0.256 nan 8.210 nan 0.000 0.453 98 D N 2.826 123.249 120.400 0.038 0.000 3.038 98 D HA 0.204 4.844 4.640 -0.001 0.000 0.243 98 D C -0.032 176.294 176.300 0.044 0.000 1.245 98 D CA -0.024 54.005 54.000 0.048 0.000 0.871 98 D CB -0.007 40.835 40.800 0.070 0.000 1.089 98 D HN 0.607 nan 8.370 nan 0.000 0.464 99 I N -0.106 120.428 120.570 -0.059 0.000 2.612 99 I HA 0.146 4.316 4.170 -0.001 0.000 0.295 99 I C 0.177 176.238 176.117 -0.093 0.000 1.011 99 I CA -0.770 60.469 61.300 -0.103 0.000 1.326 99 I CB 0.903 38.707 38.000 -0.328 0.000 1.427 99 I HN -0.185 nan 8.210 nan 0.000 0.537 100 K N 5.410 125.759 120.400 -0.085 0.000 2.201 100 K HA 0.117 4.436 4.320 -0.001 0.000 0.278 100 K C 0.582 177.133 176.600 -0.082 0.000 1.027 100 K CA -0.497 55.757 56.287 -0.055 0.000 0.909 100 K CB 1.589 34.067 32.500 -0.037 0.000 1.062 100 K HN 0.366 nan 8.250 nan 0.000 0.465 101 K N 2.947 123.351 120.400 0.006 0.000 2.089 101 K HA -0.233 4.086 4.320 -0.001 0.000 0.210 101 K C 1.618 178.218 176.600 0.001 0.000 1.048 101 K CA 1.993 58.324 56.287 0.074 0.000 0.926 101 K CB 0.098 32.666 32.500 0.114 0.000 0.714 101 K HN 0.679 nan 8.250 nan 0.000 0.448 102 E N -0.654 119.536 120.200 -0.016 0.000 2.418 102 E HA -0.130 4.219 4.350 -0.001 0.000 0.197 102 E C 0.501 177.059 176.600 -0.070 0.000 1.026 102 E CA 0.805 57.194 56.400 -0.018 0.000 0.862 102 E CB -0.198 29.505 29.700 0.005 0.000 0.799 102 E HN 0.260 nan 8.360 nan 0.000 0.518 103 N N 0.651 119.271 118.700 -0.133 0.000 2.336 103 N HA 0.193 4.933 4.740 -0.001 0.000 0.189 103 N C 0.062 175.370 175.510 -0.337 0.000 1.113 103 N CA 0.081 53.000 53.050 -0.219 0.000 0.858 103 N CB 0.424 38.795 38.487 -0.194 0.000 0.970 103 N HN 0.243 nan 8.380 nan 0.000 0.471 104 I N 1.401 121.765 120.570 -0.343 0.000 2.371 104 I HA 0.098 4.268 4.170 -0.001 0.000 0.290 104 I C -0.130 175.810 176.117 -0.294 0.000 1.028 104 I CA -0.164 60.858 61.300 -0.464 0.000 1.345 104 I CB 0.544 38.164 38.000 -0.632 0.000 1.407 104 I HN -0.117 nan 8.210 nan 0.000 0.501 105 N N 8.442 126.928 118.700 -0.358 0.000 2.354 105 N HA 0.616 5.355 4.740 -0.001 0.000 0.287 105 N C -0.981 174.574 175.510 0.075 0.000 1.016 105 N CA -0.446 52.472 53.050 -0.220 0.000 0.871 105 N CB 2.688 40.721 38.487 -0.757 0.000 1.299 105 N HN 0.383 nan 8.380 nan 0.000 0.482 106 I N 1.814 122.505 120.570 0.203 0.000 2.686 106 I HA 0.301 4.470 4.170 -0.001 0.000 0.295 106 I C -0.137 176.032 176.117 0.088 0.000 1.114 106 I CA -0.838 60.529 61.300 0.112 0.000 1.038 106 I CB 2.529 40.370 38.000 -0.264 0.000 1.238 106 I HN 0.210 nan 8.210 nan 0.000 0.420 107 L N 4.225 125.347 121.223 -0.168 0.000 2.499 107 L HA 0.029 4.369 4.340 -0.001 0.000 0.273 107 L C 0.488 177.409 176.870 0.085 0.000 1.195 107 L CA 0.241 54.924 54.840 -0.261 0.000 0.882 107 L CB -0.003 41.824 42.059 -0.387 0.000 1.133 107 L HN 0.520 nan 8.230 nan 0.000 0.483 108 N N 2.249 121.011 118.700 0.102 0.000 2.521 108 N HA 0.130 4.870 4.740 -0.001 0.000 0.236 108 N C 0.879 176.444 175.510 0.092 0.000 1.067 108 N CA -0.059 53.083 53.050 0.153 0.000 0.939 108 N CB 1.357 39.918 38.487 0.124 0.000 1.201 108 N HN 0.642 nan 8.380 nan 0.000 0.511 109 G N 2.288 111.153 108.800 0.109 0.000 2.776 109 G HA2 -0.137 3.822 3.960 -0.001 0.000 0.209 109 G HA3 -0.137 3.822 3.960 -0.001 0.000 0.209 109 G C 0.781 175.705 174.900 0.040 0.000 1.145 109 G CA 0.058 45.199 45.100 0.067 0.000 0.791 109 G HN 0.558 nan 8.290 nan 0.000 0.530 110 N N 0.173 118.894 118.700 0.035 0.000 2.177 110 N HA 0.225 4.964 4.740 -0.001 0.000 0.218 110 N C 0.839 176.360 175.510 0.019 0.000 1.182 110 N CA -0.047 53.013 53.050 0.017 0.000 0.882 110 N CB 1.037 39.525 38.487 0.002 0.000 1.052 110 N HN 0.249 nan 8.380 nan 0.000 0.519 111 A N 0.361 123.199 122.820 0.030 0.000 2.466 111 A HA 0.253 4.573 4.320 -0.001 0.000 0.238 111 A C 1.379 178.977 177.584 0.023 0.000 1.074 111 A CA -0.051 52.005 52.037 0.032 0.000 0.774 111 A CB 0.419 19.446 19.000 0.044 0.000 1.015 111 A HN 0.236 nan 8.150 nan 0.000 0.498 112 S N 0.977 116.690 115.700 0.022 0.000 2.356 112 S HA -0.100 4.369 4.470 -0.001 0.000 0.223 112 S C 0.978 175.587 174.600 0.016 0.000 1.032 112 S CA 1.343 59.553 58.200 0.016 0.000 1.005 112 S CB -0.234 62.976 63.200 0.016 0.000 0.867 112 S HN 0.795 nan 8.310 nan 0.000 0.449 113 N N 0.795 119.508 118.700 0.022 0.000 2.564 113 N HA 0.337 5.076 4.740 -0.001 0.000 0.248 113 N C 0.353 175.880 175.510 0.027 0.000 0.986 113 N CA -0.191 52.872 53.050 0.022 0.000 0.921 113 N CB 0.755 39.257 38.487 0.024 0.000 1.136 113 N HN 0.149 nan 8.380 nan 0.000 0.509 114 L N 2.829 124.064 121.223 0.021 0.000 2.093 114 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 114 L C 2.736 179.623 176.870 0.029 0.000 1.085 114 L CA 1.506 56.359 54.840 0.022 0.000 0.755 114 L CB -0.534 41.531 42.059 0.010 0.000 0.904 114 L HN 0.533 nan 8.230 nan 0.000 0.435 115 K N 0.952 121.368 120.400 0.026 0.000 2.103 115 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 115 K C 2.393 179.019 176.600 0.043 0.000 1.048 115 K CA 2.095 58.400 56.287 0.031 0.000 0.930 115 K CB -1.267 31.247 32.500 0.024 0.000 0.716 115 K HN 0.438 nan 8.250 nan 0.000 0.444 116 K N 0.968 121.394 120.400 0.043 0.000 2.103 116 K HA -0.023 4.296 4.320 -0.001 0.000 0.204 116 K C 2.127 178.771 176.600 0.073 0.000 1.052 116 K CA 1.710 58.028 56.287 0.052 0.000 0.945 116 K CB -0.521 32.006 32.500 0.044 0.000 0.722 116 K HN 0.684 nan 8.250 nan 0.000 0.443 117 E N 0.476 120.719 120.200 0.071 0.000 2.070 117 E HA -0.175 4.175 4.350 -0.001 0.000 0.197 117 E C 1.992 178.665 176.600 0.122 0.000 1.004 117 E CA 2.044 58.500 56.400 0.093 0.000 0.805 117 E CB -0.876 28.864 29.700 0.067 0.000 0.744 117 E HN 0.587 nan 8.360 nan 0.000 0.451 118 C N 0.781 120.137 119.300 0.094 0.000 2.432 118 C HA -0.103 4.356 4.460 -0.001 0.000 0.277 118 C C 2.441 177.527 174.990 0.160 0.000 1.249 118 C CA 1.126 60.216 59.018 0.120 0.000 1.725 118 C CB -1.097 26.691 27.740 0.080 0.000 2.028 118 C HN 0.547 nan 8.230 nan 0.000 0.477 119 E N 0.694 120.962 120.200 0.114 0.000 2.085 119 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 119 E C 2.022 178.689 176.600 0.112 0.000 0.994 119 E CA 1.237 57.695 56.400 0.097 0.000 0.801 119 E CB -0.279 29.460 29.700 0.067 0.000 0.743 119 E HN 0.677 nan 8.360 nan 0.000 0.453 120 E N -0.028 120.251 120.200 0.131 0.000 2.110 120 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 120 E C 1.822 178.549 176.600 0.212 0.000 0.988 120 E CA 0.861 57.347 56.400 0.145 0.000 0.804 120 E CB -0.129 29.659 29.700 0.147 0.000 0.745 120 E HN 0.243 nan 8.360 nan 0.000 0.458 121 Y N 1.987 122.359 120.300 0.120 0.000 2.097 121 Y HA -0.249 4.300 4.550 -0.001 0.000 0.282 121 Y C 2.171 178.132 175.900 0.103 0.000 1.152 121 Y CA 1.597 59.798 58.100 0.168 0.000 1.136 121 Y CB 0.029 38.597 38.460 0.181 0.000 0.975 121 Y HN -0.003 nan 8.280 nan 0.000 0.498 122 E N 0.166 120.463 120.200 0.162 0.000 2.085 122 E HA -0.243 4.107 4.350 -0.001 0.000 0.194 122 E C 2.096 178.678 176.600 -0.031 0.000 0.994 122 E CA 1.597 58.016 56.400 0.032 0.000 0.801 122 E CB -0.261 29.477 29.700 0.065 0.000 0.743 122 E HN 0.536 nan 8.360 nan 0.000 0.453 123 K N 0.874 121.279 120.400 0.008 0.000 2.057 123 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 123 K C 2.256 178.819 176.600 -0.061 0.000 1.049 123 K CA 0.982 57.256 56.287 -0.022 0.000 0.931 123 K CB -0.094 32.408 32.500 0.002 0.000 0.714 123 K HN -0.049 nan 8.250 nan 0.000 0.440 124 K N 1.182 121.569 120.400 -0.021 0.000 2.057 124 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 124 K C 2.024 178.599 176.600 -0.042 0.000 1.049 124 K CA 1.139 57.428 56.287 0.004 0.000 0.931 124 K CB -0.051 32.575 32.500 0.209 0.000 0.714 124 K HN 0.039 nan 8.250 nan 0.000 0.440 125 I N 1.219 121.608 120.570 -0.302 0.000 2.163 125 I HA -0.321 3.849 4.170 -0.001 0.000 0.243 125 I C 2.208 178.198 176.117 -0.211 0.000 1.085 125 I CA 1.479 62.444 61.300 -0.559 0.000 1.347 125 I CB -0.135 37.420 38.000 -0.740 0.000 1.044 125 I HN 0.129 nan 8.210 nan 0.000 0.408 126 K N 0.429 120.734 120.400 -0.158 0.000 2.147 126 K HA -0.163 4.157 4.320 -0.001 0.000 0.205 126 K C 2.255 178.792 176.600 -0.106 0.000 1.049 126 K CA 1.719 57.946 56.287 -0.100 0.000 0.936 126 K CB -0.271 32.185 32.500 -0.074 0.000 0.722 126 K HN 0.422 nan 8.250 nan 0.000 0.446 127 S N 0.416 116.009 115.700 -0.179 0.000 2.419 127 S HA -0.130 4.340 4.470 -0.001 0.000 0.235 127 S C 1.471 175.863 174.600 -0.347 0.000 1.019 127 S CA 0.945 58.968 58.200 -0.294 0.000 0.982 127 S CB -0.309 62.631 63.200 -0.434 0.000 0.789 127 S HN 0.189 nan 8.310 nan 0.000 0.490 128 F N 1.646 121.588 119.950 -0.013 0.000 2.727 128 F HA 0.469 4.995 4.527 -0.001 0.000 0.302 128 F C 1.897 177.675 175.800 -0.037 0.000 1.097 128 F CA -0.314 57.684 58.000 -0.004 0.000 1.330 128 F CB 0.066 39.086 39.000 0.033 0.000 1.084 128 F HN 0.386 nan 8.300 nan 0.000 0.578 129 G N -0.020 108.822 108.800 0.070 0.000 2.132 129 G HA2 0.144 4.104 3.960 -0.001 0.000 0.234 129 G HA3 0.144 4.104 3.960 -0.001 0.000 0.234 129 G C 0.597 175.490 174.900 -0.012 0.000 0.989 129 G CA 0.014 45.129 45.100 0.026 0.000 0.676 129 G HN 1.128 nan 8.290 nan 0.000 0.522 130 G N -1.326 107.452 108.800 -0.037 0.000 2.663 130 G HA2 0.155 4.114 3.960 -0.001 0.000 0.686 130 G HA3 0.155 4.114 3.960 -0.001 0.000 0.686 130 G C -0.231 174.586 174.900 -0.138 0.000 1.288 130 G CA -0.318 44.729 45.100 -0.089 0.000 0.836 130 G HN 1.189 nan 8.290 nan 0.000 0.584 131 I N 1.325 121.801 120.570 -0.156 0.000 2.496 131 I HA 0.221 4.390 4.170 -0.001 0.000 0.285 131 I C 1.880 177.889 176.117 -0.180 0.000 1.080 131 I CA -0.275 60.906 61.300 -0.199 0.000 1.404 131 I CB 1.235 39.107 38.000 -0.213 0.000 1.403 131 I HN 0.623 nan 8.210 nan 0.000 0.539 132 M N 5.573 124.958 119.600 -0.357 0.000 2.287 132 M HA 0.092 4.572 4.480 -0.001 0.000 0.266 132 M C -0.105 176.105 176.300 -0.151 0.000 1.079 132 M CA 1.171 56.239 55.300 -0.386 0.000 1.146 132 M CB 0.219 32.261 32.600 -0.931 0.000 1.374 132 M HN 0.409 nan 8.290 nan 0.000 0.435 133 L N -0.076 121.090 121.223 -0.095 0.000 2.439 133 L HA 0.532 4.872 4.340 -0.001 0.000 0.270 133 L C -1.963 174.980 176.870 0.121 0.000 0.972 133 L CA -0.457 54.463 54.840 0.135 0.000 0.836 133 L CB 1.453 43.704 42.059 0.320 0.000 1.255 133 L HN -0.120 nan 8.230 nan 0.000 0.404 134 F N 5.093 125.078 119.950 0.059 0.000 2.411 134 F HA 0.657 5.184 4.527 -0.001 0.000 0.352 134 F C -0.340 175.481 175.800 0.036 0.000 1.123 134 F CA -0.621 57.407 58.000 0.047 0.000 1.044 134 F CB 1.745 40.751 39.000 0.010 0.000 1.135 134 F HN 0.237 nan 8.300 nan 0.000 0.461 135 V N 5.079 125.226 119.914 0.388 0.000 2.439 135 V HA 0.797 4.917 4.120 -0.001 0.000 0.282 135 V C 0.385 176.598 176.094 0.200 0.000 1.039 135 V CA -0.362 62.066 62.300 0.214 0.000 0.913 135 V CB 0.874 32.755 31.823 0.096 0.000 0.983 135 V HN 0.897 nan 8.190 nan 0.000 0.460 136 G N 2.359 111.192 108.800 0.055 0.000 2.798 136 G HA2 0.801 4.761 3.960 -0.001 0.000 0.286 136 G HA3 0.801 4.761 3.960 -0.001 0.000 0.286 136 G C -0.520 174.343 174.900 -0.062 0.000 1.389 136 G CA -0.285 44.800 45.100 -0.026 0.000 0.894 136 G HN 1.021 nan 8.290 nan 0.000 0.488 137 G N -1.347 107.400 108.800 -0.089 0.000 2.685 137 G HA2 0.742 4.701 3.960 -0.001 0.000 0.298 137 G HA3 0.742 4.701 3.960 -0.001 0.000 0.298 137 G C -0.793 174.035 174.900 -0.119 0.000 1.277 137 G CA -0.662 44.384 45.100 -0.091 0.000 0.986 137 G HN 1.233 nan 8.290 nan 0.000 0.487 138 I N -1.963 118.527 120.570 -0.134 0.000 2.785 138 I HA 0.889 5.059 4.170 -0.001 0.000 0.302 138 I C 0.391 176.319 176.117 -0.315 0.000 1.069 138 I CA -1.171 60.003 61.300 -0.210 0.000 1.045 138 I CB 2.272 40.196 38.000 -0.127 0.000 1.236 138 I HN 0.677 nan 8.210 nan 0.000 0.429 139 G N 2.587 110.991 108.800 -0.659 0.000 2.522 139 G HA2 0.521 4.481 3.960 -0.001 0.000 0.304 139 G HA3 0.521 4.481 3.960 -0.001 0.000 0.304 139 G C -2.137 172.634 174.900 -0.215 0.000 1.210 139 G CA -1.582 43.146 45.100 -0.620 0.000 0.960 139 G HN 0.535 nan 8.290 nan 0.000 0.497 140 P HA -0.053 nan 4.420 nan 0.000 0.219 140 P C 0.763 178.126 177.300 0.105 0.000 1.146 140 P CA 1.333 64.460 63.100 0.046 0.000 0.808 140 P CB 0.200 31.934 31.700 0.056 0.000 0.779 141 D N -2.430 117.981 120.400 0.018 0.000 2.388 141 D HA 0.191 4.831 4.640 -0.001 0.000 0.221 141 D C 1.304 177.525 176.300 -0.133 0.000 1.133 141 D CA -0.012 53.902 54.000 -0.142 0.000 0.831 141 D CB -0.861 39.805 40.800 -0.223 0.000 0.962 141 D HN 0.172 nan 8.370 nan 0.000 0.502 142 G N 0.927 109.781 108.800 0.089 0.000 2.179 142 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.260 142 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.260 142 G C 0.235 175.153 174.900 0.030 0.000 0.977 142 G CA 0.345 45.547 45.100 0.172 0.000 0.641 142 G HN 0.871 nan 8.290 nan 0.000 0.533 143 H N -0.163 118.898 119.070 -0.015 0.000 2.871 143 H HA 0.635 5.190 4.556 -0.001 0.000 0.355 143 H C 0.309 175.611 175.328 -0.044 0.000 1.092 143 H CA -0.057 55.968 56.048 -0.038 0.000 1.420 143 H CB 0.814 30.548 29.762 -0.046 0.000 1.400 143 H HN 0.577 nan 8.280 nan 0.000 0.604 144 I N 2.382 123.028 120.570 0.127 0.000 2.608 144 I HA 0.526 4.695 4.170 -0.001 0.000 0.295 144 I C 0.540 176.672 176.117 0.025 0.000 1.049 144 I CA -0.112 61.212 61.300 0.040 0.000 1.063 144 I CB 1.291 39.253 38.000 -0.062 0.000 1.248 144 I HN 1.190 nan 8.210 nan 0.000 0.424 145 A N 5.090 127.865 122.820 -0.076 0.000 5.395 145 A HA -0.342 3.977 4.320 -0.001 0.000 0.324 145 A C 0.252 177.642 177.584 -0.324 0.000 1.813 145 A CA 2.048 53.951 52.037 -0.224 0.000 0.714 145 A CB -1.485 17.441 19.000 -0.123 0.000 1.374 145 A HN 0.766 nan 8.150 nan 0.000 0.390 146 F N 1.698 121.628 119.950 -0.035 0.000 2.639 146 F HA 0.239 4.765 4.527 -0.001 0.000 0.300 146 F C 0.948 176.706 175.800 -0.069 0.000 1.109 146 F CA -0.231 57.718 58.000 -0.085 0.000 1.335 146 F CB 0.009 38.965 39.000 -0.074 0.000 1.014 146 F HN 0.294 nan 8.300 nan 0.000 0.537 147 N N 2.439 121.193 118.700 0.091 0.000 2.671 147 N HA 0.035 4.774 4.740 -0.001 0.000 0.274 147 N C 0.083 175.624 175.510 0.051 0.000 1.188 147 N CA 0.217 53.304 53.050 0.061 0.000 1.065 147 N CB 0.148 38.659 38.487 0.040 0.000 1.415 147 N HN 0.436 nan 8.380 nan 0.000 0.511 148 E N 1.414 121.626 120.200 0.019 0.000 2.342 148 E HA 0.246 4.595 4.350 -0.001 0.000 0.257 148 E C -2.243 174.317 176.600 -0.065 0.000 1.150 148 E CA -1.772 54.614 56.400 -0.022 0.000 0.926 148 E CB 0.279 29.948 29.700 -0.051 0.000 1.074 148 E HN 0.198 nan 8.360 nan 0.000 0.449 149 P HA -0.088 nan 4.420 nan 0.000 0.261 149 P C 0.455 177.598 177.300 -0.263 0.000 1.173 149 P CA 1.295 64.240 63.100 -0.258 0.000 0.760 149 P CB 0.268 31.757 31.700 -0.351 0.000 0.783 150 G N 1.634 110.206 108.800 -0.380 0.000 2.195 150 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.246 150 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.246 150 G C 0.385 175.271 174.900 -0.024 0.000 0.984 150 G CA -0.070 44.842 45.100 -0.313 0.000 0.633 150 G HN 0.581 nan 8.290 nan 0.000 0.525 151 S N 0.507 116.197 115.700 -0.016 0.000 2.549 151 S HA 0.491 4.960 4.470 -0.001 0.000 0.283 151 S C 0.832 175.488 174.600 0.093 0.000 1.320 151 S CA 0.602 58.825 58.200 0.039 0.000 1.058 151 S CB 1.459 64.676 63.200 0.030 0.000 0.882 151 S HN 1.083 nan 8.310 nan 0.000 0.498 152 S N 2.459 118.210 115.700 0.085 0.000 2.552 152 S HA 0.072 4.542 4.470 -0.001 0.000 0.289 152 S C 1.263 175.909 174.600 0.077 0.000 1.304 152 S CA -0.576 57.676 58.200 0.086 0.000 1.063 152 S CB -0.081 63.153 63.200 0.057 0.000 0.848 152 S HN 0.599 nan 8.310 nan 0.000 0.499 153 L N 3.773 125.044 121.223 0.080 0.000 2.450 153 L HA -0.026 4.313 4.340 -0.001 0.000 0.224 153 L C 2.144 179.045 176.870 0.052 0.000 1.149 153 L CA 1.357 56.239 54.840 0.070 0.000 0.816 153 L CB -0.694 41.408 42.059 0.071 0.000 0.932 153 L HN 0.903 nan 8.230 nan 0.000 0.449 154 T N -4.640 109.940 114.554 0.044 0.000 3.182 154 T HA 0.159 4.509 4.350 -0.001 0.000 0.277 154 T C 0.701 175.424 174.700 0.038 0.000 1.013 154 T CA -0.135 61.987 62.100 0.038 0.000 0.900 154 T CB -0.152 68.734 68.868 0.030 0.000 1.098 154 T HN 0.199 nan 8.240 nan 0.000 0.543 155 S N 2.235 117.960 115.700 0.041 0.000 2.558 155 S HA 0.355 4.824 4.470 -0.001 0.000 0.287 155 S C 0.302 174.928 174.600 0.044 0.000 1.321 155 S CA -0.707 57.518 58.200 0.042 0.000 1.048 155 S CB 0.777 64.003 63.200 0.044 0.000 0.844 155 S HN 0.398 nan 8.310 nan 0.000 0.512 156 R N 0.677 121.206 120.500 0.048 0.000 2.843 156 R HA 0.513 4.852 4.340 -0.001 0.000 0.232 156 R C 0.034 176.377 176.300 0.072 0.000 1.305 156 R CA -0.931 55.204 56.100 0.059 0.000 1.096 156 R CB -0.521 29.813 30.300 0.056 0.000 1.455 156 R HN 0.732 nan 8.270 nan 0.000 0.520 157 T N 3.022 117.634 114.554 0.098 0.000 2.902 157 T HA 0.232 4.581 4.350 -0.001 0.000 0.301 157 T C 0.552 175.302 174.700 0.082 0.000 1.012 157 T CA 0.231 62.400 62.100 0.115 0.000 1.151 157 T CB 0.106 69.081 68.868 0.179 0.000 0.946 157 T HN 0.477 nan 8.240 nan 0.000 0.542 158 R N 1.776 122.315 120.500 0.065 0.000 2.741 158 R HA 0.481 4.821 4.340 -0.001 0.000 0.274 158 R C -1.468 174.847 176.300 0.024 0.000 1.029 158 R CA -1.077 55.048 56.100 0.042 0.000 0.880 158 R CB 0.828 31.150 30.300 0.037 0.000 1.264 158 R HN 0.425 nan 8.270 nan 0.000 0.465 159 I N 1.287 121.862 120.570 0.008 0.000 2.529 159 I HA 0.198 4.367 4.170 -0.001 0.000 0.284 159 I C -0.134 175.967 176.117 -0.027 0.000 1.082 159 I CA -0.161 61.130 61.300 -0.015 0.000 1.406 159 I CB 0.770 38.759 38.000 -0.017 0.000 1.405 159 I HN 0.471 nan 8.210 nan 0.000 0.548 160 K N 4.067 124.429 120.400 -0.063 0.000 2.426 160 K HA 0.388 4.708 4.320 -0.001 0.000 0.254 160 K C -0.960 175.558 176.600 -0.137 0.000 0.936 160 K CA -0.425 55.812 56.287 -0.084 0.000 0.801 160 K CB 1.643 34.096 32.500 -0.078 0.000 1.139 160 K HN 0.468 nan 8.250 nan 0.000 0.424 161 T N 5.069 119.560 114.554 -0.105 0.000 2.728 161 T HA 0.341 4.690 4.350 -0.001 0.000 0.296 161 T C -0.014 174.612 174.700 -0.125 0.000 0.940 161 T CA -0.556 61.477 62.100 -0.113 0.000 1.013 161 T CB 0.064 68.887 68.868 -0.076 0.000 0.912 161 T HN 0.353 nan 8.240 nan 0.000 0.484 162 L N 4.052 125.178 121.223 -0.161 0.000 2.426 162 L HA 0.266 4.605 4.340 -0.001 0.000 0.271 162 L C 1.532 178.351 176.870 -0.085 0.000 1.169 162 L CA -0.636 54.119 54.840 -0.142 0.000 0.836 162 L CB 0.156 42.116 42.059 -0.165 0.000 1.112 162 L HN 0.685 nan 8.230 nan 0.000 0.465 163 T N -1.136 113.382 114.554 -0.060 0.000 2.882 163 T HA 0.071 4.420 4.350 -0.001 0.000 0.287 163 T C 0.749 175.427 174.700 -0.037 0.000 1.014 163 T CA -0.669 61.401 62.100 -0.049 0.000 1.049 163 T CB 1.639 70.478 68.868 -0.049 0.000 1.001 163 T HN 0.540 nan 8.240 nan 0.000 0.525 164 Q N 0.629 120.408 119.800 -0.035 0.000 2.133 164 Q HA -0.183 4.157 4.340 -0.001 0.000 0.208 164 Q C 1.679 177.674 176.000 -0.008 0.000 0.991 164 Q CA 2.223 58.011 55.803 -0.025 0.000 0.867 164 Q CB -0.773 27.950 28.738 -0.025 0.000 0.911 164 Q HN 0.814 nan 8.270 nan 0.000 0.417 165 D N -1.358 119.038 120.400 -0.007 0.000 2.104 165 D HA -0.135 4.504 4.640 -0.001 0.000 0.194 165 D C 1.698 178.021 176.300 0.037 0.000 0.994 165 D CA 1.899 55.904 54.000 0.009 0.000 0.830 165 D CB -0.385 40.411 40.800 -0.006 0.000 0.959 165 D HN 0.317 nan 8.370 nan 0.000 0.452 166 T N 0.756 115.330 114.554 0.032 0.000 2.777 166 T HA -0.026 4.323 4.350 -0.001 0.000 0.266 166 T C 2.227 177.001 174.700 0.124 0.000 1.040 166 T CA 0.396 62.542 62.100 0.078 0.000 1.141 166 T CB -0.102 68.808 68.868 0.069 0.000 0.868 166 T HN 0.149 nan 8.240 nan 0.000 0.444 167 I N 0.558 121.165 120.570 0.063 0.000 2.226 167 I HA -0.145 4.024 4.170 -0.001 0.000 0.245 167 I C 2.210 178.363 176.117 0.060 0.000 1.100 167 I CA 1.306 62.627 61.300 0.036 0.000 1.374 167 I CB -0.353 37.626 38.000 -0.035 0.000 1.057 167 I HN 0.224 nan 8.210 nan 0.000 0.413 168 I N 0.711 121.312 120.570 0.051 0.000 2.142 168 I HA -0.308 3.861 4.170 -0.001 0.000 0.240 168 I C 2.834 179.008 176.117 0.095 0.000 1.078 168 I CA 1.508 62.841 61.300 0.055 0.000 1.343 168 I CB -0.548 37.473 38.000 0.034 0.000 1.046 168 I HN 0.178 nan 8.210 nan 0.000 0.405 169 A N 1.010 123.902 122.820 0.119 0.000 1.883 169 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 169 A C 1.943 179.681 177.584 0.255 0.000 1.186 169 A CA 2.298 54.433 52.037 0.162 0.000 0.624 169 A CB -0.742 18.369 19.000 0.185 0.000 0.822 169 A HN 0.449 nan 8.150 nan 0.000 0.444 170 N N 0.132 119.038 118.700 0.343 0.000 2.463 170 N HA -0.061 4.679 4.740 -0.001 0.000 0.181 170 N C 1.732 177.597 175.510 0.592 0.000 1.078 170 N CA 1.145 54.550 53.050 0.591 0.000 0.902 170 N CB -0.306 38.559 38.487 0.631 0.000 0.970 170 N HN 0.646 nan 8.380 nan 0.000 0.451 171 S N 0.143 116.043 115.700 0.332 0.000 2.419 171 S HA -0.157 4.312 4.470 -0.001 0.000 0.233 171 S C 2.168 176.912 174.600 0.240 0.000 1.016 171 S CA 1.153 59.523 58.200 0.282 0.000 0.974 171 S CB -0.522 62.753 63.200 0.125 0.000 0.786 171 S HN 0.407 nan 8.310 nan 0.000 0.492 172 R N 0.449 121.013 120.500 0.106 0.000 2.211 172 R HA 0.093 4.433 4.340 -0.001 0.000 0.240 172 R C 1.605 177.770 176.300 -0.224 0.000 1.144 172 R CA 1.727 57.754 56.100 -0.121 0.000 0.992 172 R CB -1.724 28.401 30.300 -0.291 0.000 0.869 172 R HN 0.721 nan 8.270 nan 0.000 0.462 173 F N -1.919 118.145 119.950 0.191 0.000 2.664 173 F HA 0.405 4.931 4.527 -0.001 0.000 0.303 173 F C 0.072 175.754 175.800 -0.198 0.000 1.092 173 F CA -0.524 57.503 58.000 0.044 0.000 1.305 173 F CB 0.594 39.633 39.000 0.066 0.000 1.054 173 F HN 0.102 nan 8.300 nan 0.000 0.565 174 F N -0.182 119.889 119.950 0.202 0.000 2.619 174 F HA 0.245 4.772 4.527 -0.001 0.000 0.382 174 F C 0.302 176.149 175.800 0.078 0.000 1.466 174 F CA -1.040 57.037 58.000 0.129 0.000 1.137 174 F CB -0.266 38.770 39.000 0.060 0.000 1.205 174 F HN -0.089 nan 8.300 nan 0.000 0.525 175 E N -0.141 120.161 120.200 0.170 0.000 2.722 175 E HA -0.252 4.097 4.350 -0.001 0.000 0.265 175 E C 1.461 178.115 176.600 0.090 0.000 1.081 175 E CA 0.854 57.318 56.400 0.105 0.000 0.781 175 E CB -1.304 28.458 29.700 0.103 0.000 1.372 175 E HN 0.837 nan 8.360 nan 0.000 0.423 176 G N 0.534 109.394 108.800 0.099 0.000 2.148 176 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.254 176 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.254 176 G C -0.232 174.709 174.900 0.068 0.000 0.981 176 G CA 0.248 45.389 45.100 0.069 0.000 0.670 176 G HN 0.396 nan 8.290 nan 0.000 0.528 177 D N 0.621 121.078 120.400 0.094 0.000 2.443 177 D HA 0.456 5.095 4.640 -0.001 0.000 0.221 177 D C 1.892 178.200 176.300 0.014 0.000 1.097 177 D CA 0.086 54.117 54.000 0.052 0.000 0.865 177 D CB 1.001 41.836 40.800 0.058 0.000 1.034 177 D HN 0.528 nan 8.370 nan 0.000 0.511 178 V N 2.352 122.262 119.914 -0.007 0.000 2.469 178 V HA -0.172 3.948 4.120 -0.001 0.000 0.251 178 V C 1.353 177.387 176.094 -0.101 0.000 1.064 178 V CA 1.247 63.522 62.300 -0.042 0.000 1.066 178 V CB -0.545 31.262 31.823 -0.026 0.000 0.667 178 V HN 0.433 nan 8.190 nan 0.000 0.461 179 N N 0.447 119.093 118.700 -0.089 0.000 2.467 179 N HA -0.015 4.724 4.740 -0.001 0.000 0.184 179 N C 1.639 177.049 175.510 -0.167 0.000 1.106 179 N CA 0.876 53.856 53.050 -0.116 0.000 0.892 179 N CB 0.041 38.482 38.487 -0.077 0.000 0.969 179 N HN 0.610 nan 8.380 nan 0.000 0.454 180 K N 0.818 121.106 120.400 -0.187 0.000 2.243 180 K HA 0.083 4.402 4.320 -0.001 0.000 0.201 180 K C 0.067 176.290 176.600 -0.628 0.000 1.051 180 K CA 0.078 56.217 56.287 -0.246 0.000 0.970 180 K CB 0.442 32.914 32.500 -0.047 0.000 0.755 180 K HN -0.129 nan 8.250 nan 0.000 0.465 181 V N 4.306 123.730 119.914 -0.817 0.000 2.557 181 V HA 0.003 4.122 4.120 -0.001 0.000 0.301 181 V C -2.182 173.455 176.094 -0.761 0.000 1.026 181 V CA -1.049 60.527 62.300 -1.207 0.000 1.137 181 V CB 0.224 31.631 31.823 -0.692 0.000 0.917 181 V HN 0.210 nan 8.190 nan 0.000 0.484 182 P HA 0.196 nan 4.420 nan 0.000 0.266 182 P C 0.750 177.871 177.300 -0.300 0.000 1.195 182 P CA 0.252 63.072 63.100 -0.466 0.000 0.768 182 P CB 0.502 31.939 31.700 -0.439 0.000 0.838 183 K N 2.054 122.332 120.400 -0.204 0.000 2.228 183 K HA -0.020 4.299 4.320 -0.001 0.000 0.202 183 K C 0.775 177.285 176.600 -0.149 0.000 1.051 183 K CA 1.354 57.546 56.287 -0.158 0.000 0.960 183 K CB -0.490 31.934 32.500 -0.125 0.000 0.743 183 K HN 0.550 nan 8.250 nan 0.000 0.458 184 N N -1.489 117.129 118.700 -0.137 0.000 2.262 184 N HA 0.683 5.422 4.740 -0.001 0.000 0.295 184 N C -1.355 174.058 175.510 -0.162 0.000 1.161 184 N CA -0.109 52.850 53.050 -0.152 0.000 0.767 184 N CB 2.184 40.608 38.487 -0.105 0.000 1.499 184 N HN 0.369 nan 8.380 nan 0.000 0.476 185 A N 0.814 123.475 122.820 -0.264 0.000 2.515 185 A HA 0.725 5.045 4.320 -0.001 0.000 0.296 185 A C -1.133 176.369 177.584 -0.137 0.000 1.094 185 A CA -0.611 51.249 52.037 -0.295 0.000 0.718 185 A CB 1.197 19.677 19.000 -0.866 0.000 1.307 185 A HN 0.511 nan 8.150 nan 0.000 0.408 186 L N 0.869 122.064 121.223 -0.047 0.000 2.307 186 L HA 0.738 5.077 4.340 -0.001 0.000 0.282 186 L C 0.235 177.150 176.870 0.076 0.000 1.051 186 L CA -0.353 54.487 54.840 -0.000 0.000 0.804 186 L CB 1.836 43.885 42.059 -0.018 0.000 1.197 186 L HN 0.781 nan 8.230 nan 0.000 0.431 187 T N 1.651 116.260 114.554 0.091 0.000 2.956 187 T HA 0.433 4.782 4.350 -0.001 0.000 0.312 187 T C -0.549 174.224 174.700 0.121 0.000 1.151 187 T CA -0.570 61.620 62.100 0.150 0.000 1.024 187 T CB 1.503 70.515 68.868 0.240 0.000 1.140 187 T HN 0.391 nan 8.240 nan 0.000 0.473 188 V N 2.868 122.874 119.914 0.153 0.000 3.139 188 V HA 0.759 4.878 4.120 -0.001 0.000 0.307 188 V C 1.025 177.173 176.094 0.090 0.000 1.095 188 V CA 0.205 62.606 62.300 0.168 0.000 1.160 188 V CB 0.036 32.005 31.823 0.243 0.000 1.003 188 V HN 1.045 nan 8.190 nan 0.000 0.489 189 G N 1.565 110.410 108.800 0.076 0.000 2.535 189 G HA2 0.451 4.410 3.960 -0.001 0.000 0.303 189 G HA3 0.451 4.410 3.960 -0.001 0.000 0.303 189 G C 0.625 175.528 174.900 0.005 0.000 1.237 189 G CA -0.661 44.465 45.100 0.044 0.000 0.986 189 G HN 0.645 nan 8.290 nan 0.000 0.494 190 I N 1.072 121.646 120.570 0.008 0.000 2.142 190 I HA -0.109 4.061 4.170 -0.001 0.000 0.240 190 I C 3.019 179.140 176.117 0.007 0.000 1.078 190 I CA 1.758 63.054 61.300 -0.006 0.000 1.343 190 I CB -1.627 36.386 38.000 0.021 0.000 1.046 190 I HN 0.598 nan 8.210 nan 0.000 0.405 191 G N 0.712 109.529 108.800 0.029 0.000 2.513 191 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.219 191 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.219 191 G C 1.639 176.565 174.900 0.045 0.000 1.160 191 G CA 1.815 46.938 45.100 0.040 0.000 0.767 191 G HN 0.379 nan 8.290 nan 0.000 0.571 192 T N 1.464 116.045 114.554 0.045 0.000 2.635 192 T HA -0.145 4.204 4.350 -0.001 0.000 0.267 192 T C 2.382 177.123 174.700 0.068 0.000 1.040 192 T CA 1.381 63.522 62.100 0.068 0.000 1.156 192 T CB -0.243 68.686 68.868 0.102 0.000 0.863 192 T HN 0.298 nan 8.240 nan 0.000 0.430 193 I N 0.942 121.483 120.570 -0.048 0.000 2.226 193 I HA -0.162 4.008 4.170 -0.001 0.000 0.245 193 I C 2.540 178.667 176.117 0.017 0.000 1.100 193 I CA 1.153 62.342 61.300 -0.184 0.000 1.374 193 I CB -0.430 37.321 38.000 -0.415 0.000 1.057 193 I HN 0.212 nan 8.210 nan 0.000 0.413 194 M N -0.208 119.439 119.600 0.079 0.000 2.446 194 M HA -0.172 4.308 4.480 -0.001 0.000 0.263 194 M C 1.181 177.623 176.300 0.237 0.000 1.066 194 M CA 1.327 56.773 55.300 0.244 0.000 1.087 194 M CB -0.960 31.733 32.600 0.155 0.000 1.406 194 M HN 0.213 nan 8.290 nan 0.000 0.459 195 D N 0.687 121.176 120.400 0.147 0.000 2.317 195 D HA 0.027 4.667 4.640 -0.001 0.000 0.211 195 D C 0.411 176.796 176.300 0.142 0.000 0.966 195 D CA 0.313 54.374 54.000 0.103 0.000 0.876 195 D CB 0.125 40.962 40.800 0.061 0.000 0.927 195 D HN 0.157 nan 8.370 nan 0.000 0.519 196 S N 0.703 116.549 115.700 0.242 0.000 2.560 196 S HA -0.011 4.458 4.470 -0.001 0.000 0.284 196 S C 1.408 176.181 174.600 0.287 0.000 1.327 196 S CA -0.187 58.161 58.200 0.246 0.000 1.055 196 S CB 1.293 64.675 63.200 0.304 0.000 0.868 196 S HN 0.166 nan 8.310 nan 0.000 0.506 197 Q N 0.769 120.660 119.800 0.152 0.000 2.170 197 Q HA -0.072 4.268 4.340 -0.001 0.000 0.203 197 Q C 0.589 176.749 176.000 0.267 0.000 0.976 197 Q CA 1.220 57.109 55.803 0.144 0.000 0.858 197 Q CB 0.184 28.956 28.738 0.057 0.000 0.907 197 Q HN 0.713 nan 8.270 nan 0.000 0.433 198 E N -0.838 119.514 120.200 0.252 0.000 2.343 198 E HA 0.403 4.753 4.350 -0.001 0.000 0.278 198 E C -1.875 174.782 176.600 0.095 0.000 0.910 198 E CA -0.515 56.022 56.400 0.228 0.000 0.757 198 E CB 2.155 31.984 29.700 0.214 0.000 1.218 198 E HN -0.166 nan 8.360 nan 0.000 0.435 199 V N 3.906 123.783 119.914 -0.061 0.000 2.588 199 V HA 0.481 4.601 4.120 -0.001 0.000 0.304 199 V C -1.017 175.073 176.094 -0.006 0.000 1.042 199 V CA -0.832 61.412 62.300 -0.093 0.000 0.877 199 V CB 1.604 33.205 31.823 -0.369 0.000 0.996 199 V HN 0.596 nan 8.190 nan 0.000 0.425 200 L N 6.544 127.800 121.223 0.055 0.000 2.349 200 L HA 0.689 5.029 4.340 -0.001 0.000 0.278 200 L C -0.994 175.885 176.870 0.015 0.000 0.996 200 L CA -0.030 54.840 54.840 0.051 0.000 0.825 200 L CB 1.377 43.511 42.059 0.125 0.000 1.243 200 L HN 0.423 nan 8.230 nan 0.000 0.412 201 I N 6.403 126.956 120.570 -0.028 0.000 2.406 201 I HA 0.393 4.563 4.170 -0.001 0.000 0.290 201 I C -0.142 175.943 176.117 -0.054 0.000 0.999 201 I CA -0.460 60.810 61.300 -0.050 0.000 1.124 201 I CB 1.673 39.627 38.000 -0.076 0.000 1.289 201 I HN 0.560 nan 8.210 nan 0.000 0.441 202 I N 6.360 126.903 120.570 -0.045 0.000 2.353 202 I HA 0.460 4.630 4.170 -0.001 0.000 0.293 202 I C -0.375 175.722 176.117 -0.033 0.000 0.992 202 I CA -0.636 60.642 61.300 -0.037 0.000 1.268 202 I CB 1.651 39.637 38.000 -0.023 0.000 1.387 202 I HN 0.157 nan 8.210 nan 0.000 0.478 203 V N 6.141 126.034 119.914 -0.035 0.000 2.686 203 V HA 0.525 4.644 4.120 -0.001 0.000 0.306 203 V C -0.725 175.365 176.094 -0.006 0.000 1.065 203 V CA -0.722 61.560 62.300 -0.030 0.000 0.894 203 V CB 1.892 33.681 31.823 -0.057 0.000 1.004 203 V HN 0.894 nan 8.190 nan 0.000 0.424 204 N N 2.655 121.359 118.700 0.007 0.000 2.329 204 N HA 0.760 5.499 4.740 -0.001 0.000 0.282 204 N C -0.312 175.164 175.510 -0.057 0.000 1.198 204 N CA 0.214 53.266 53.050 0.004 0.000 0.790 204 N CB 2.658 41.217 38.487 0.120 0.000 1.579 204 N HN 1.387 nan 8.380 nan 0.000 0.475 205 G N 0.415 109.146 108.800 -0.114 0.000 2.692 205 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.686 205 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.686 205 G C 0.229 175.029 174.900 -0.166 0.000 1.243 205 G CA -0.393 44.609 45.100 -0.164 0.000 0.782 205 G HN 0.788 nan 8.290 nan 0.000 0.625 206 H N 1.330 120.326 119.070 -0.125 0.000 2.387 206 H HA -0.136 4.419 4.556 -0.001 0.000 0.299 206 H C 2.593 177.883 175.328 -0.063 0.000 1.099 206 H CA 1.913 57.875 56.048 -0.143 0.000 1.315 206 H CB 0.064 29.710 29.762 -0.193 0.000 1.380 206 H HN 0.678 nan 8.280 nan 0.000 0.513 207 N N 1.317 120.059 118.700 0.070 0.000 2.573 207 N HA -0.112 4.627 4.740 -0.001 0.000 0.187 207 N C 0.852 176.392 175.510 0.050 0.000 1.107 207 N CA 0.644 53.726 53.050 0.054 0.000 0.918 207 N CB 0.100 38.608 38.487 0.034 0.000 0.966 207 N HN 0.158 nan 8.380 nan 0.000 0.448 208 K N -0.140 120.279 120.400 0.030 0.000 2.358 208 K HA 0.329 4.649 4.320 -0.001 0.000 0.200 208 K C 1.633 178.260 176.600 0.045 0.000 1.030 208 K CA 0.389 56.695 56.287 0.032 0.000 1.097 208 K CB 0.143 32.639 32.500 -0.005 0.000 0.862 208 K HN 0.202 nan 8.250 nan 0.000 0.534 209 A N 1.966 124.820 122.820 0.056 0.000 1.892 209 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 209 A C 2.327 179.945 177.584 0.056 0.000 1.188 209 A CA 1.941 54.020 52.037 0.070 0.000 0.631 209 A CB -0.442 18.639 19.000 0.134 0.000 0.822 209 A HN 0.312 nan 8.150 nan 0.000 0.447 210 R N -0.536 120.012 120.500 0.078 0.000 2.081 210 R HA -0.086 4.254 4.340 -0.001 0.000 0.235 210 R C 2.297 178.606 176.300 0.014 0.000 1.131 210 R CA 1.442 57.582 56.100 0.066 0.000 0.960 210 R CB -0.421 29.962 30.300 0.138 0.000 0.856 210 R HN 0.451 nan 8.270 nan 0.000 0.436 211 A N 0.986 123.871 122.820 0.108 0.000 1.933 211 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 211 A C 2.007 179.610 177.584 0.033 0.000 1.175 211 A CA 1.185 53.311 52.037 0.147 0.000 0.628 211 A CB -0.543 18.596 19.000 0.231 0.000 0.814 211 A HN 0.379 nan 8.150 nan 0.000 0.444 212 L N 0.101 121.324 121.223 -0.000 0.000 2.056 212 L HA -0.110 4.229 4.340 -0.001 0.000 0.207 212 L C 2.323 179.144 176.870 -0.082 0.000 1.078 212 L CA 2.572 57.388 54.840 -0.040 0.000 0.749 212 L CB -0.599 41.435 42.059 -0.041 0.000 0.901 212 L HN 0.502 nan 8.230 nan 0.000 0.433 213 K N -1.512 118.823 120.400 -0.108 0.000 2.044 213 K HA -0.253 4.066 4.320 -0.001 0.000 0.210 213 K C 2.133 178.544 176.600 -0.316 0.000 1.049 213 K CA 1.859 58.028 56.287 -0.197 0.000 0.927 213 K CB -0.354 32.010 32.500 -0.227 0.000 0.713 213 K HN 0.520 nan 8.250 nan 0.000 0.443 214 H N -0.583 118.252 119.070 -0.392 0.000 2.457 214 H HA -0.021 4.534 4.556 -0.001 0.000 0.294 214 H C 1.956 177.151 175.328 -0.220 0.000 1.064 214 H CA 1.115 56.862 56.048 -0.502 0.000 1.330 214 H CB 0.164 29.182 29.762 -1.240 0.000 1.395 214 H HN 0.420 nan 8.280 nan 0.000 0.541 215 A N 0.824 123.622 122.820 -0.037 0.000 1.929 215 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 215 A C 2.297 179.861 177.584 -0.032 0.000 1.176 215 A CA 0.979 53.014 52.037 -0.003 0.000 0.628 215 A CB -0.038 18.956 19.000 -0.010 0.000 0.816 215 A HN 0.162 nan 8.150 nan 0.000 0.444 216 I N -1.216 119.314 120.570 -0.067 0.000 2.947 216 I HA 0.032 4.201 4.170 -0.001 0.000 0.263 216 I C 1.929 178.036 176.117 -0.017 0.000 1.130 216 I CA 0.968 62.240 61.300 -0.046 0.000 1.448 216 I CB -1.070 36.885 38.000 -0.074 0.000 1.222 216 I HN 0.388 nan 8.210 nan 0.000 0.453 217 E N 1.161 121.316 120.200 -0.075 0.000 2.389 217 E HA 0.066 4.416 4.350 -0.001 0.000 0.199 217 E C 0.961 177.493 176.600 -0.113 0.000 0.978 217 E CA 0.141 56.491 56.400 -0.083 0.000 0.912 217 E CB 0.405 30.039 29.700 -0.111 0.000 0.907 217 E HN 0.339 nan 8.360 nan 0.000 0.494 218 K N 1.296 121.602 120.400 -0.156 0.000 2.168 218 K HA 0.586 4.905 4.320 -0.001 0.000 0.239 218 K C 0.264 176.840 176.600 -0.040 0.000 0.999 218 K CA -0.083 56.120 56.287 -0.142 0.000 0.900 218 K CB 0.564 32.895 32.500 -0.283 0.000 1.111 218 K HN 0.100 nan 8.250 nan 0.000 0.452 219 G N -0.191 108.609 108.800 0.001 0.000 2.539 219 G HA2 0.431 4.390 3.960 -0.001 0.000 0.258 219 G HA3 0.431 4.390 3.960 -0.001 0.000 0.258 219 G C -0.058 174.889 174.900 0.078 0.000 1.202 219 G CA -0.357 44.765 45.100 0.036 0.000 0.851 219 G HN 0.706 nan 8.290 nan 0.000 0.556 220 V N 2.225 122.186 119.914 0.077 0.000 2.625 220 V HA 0.005 4.125 4.120 -0.001 0.000 0.305 220 V C 0.379 176.553 176.094 0.135 0.000 1.055 220 V CA 0.345 62.705 62.300 0.101 0.000 1.209 220 V CB 0.256 32.125 31.823 0.076 0.000 0.877 220 V HN 0.777 nan 8.190 nan 0.000 0.489 221 N N 2.888 121.705 118.700 0.196 0.000 2.503 221 N HA 0.176 4.915 4.740 -0.001 0.000 0.287 221 N C 0.525 176.226 175.510 0.318 0.000 1.096 221 N CA -0.520 52.695 53.050 0.276 0.000 0.936 221 N CB 1.433 40.144 38.487 0.372 0.000 1.570 221 N HN 0.834 nan 8.380 nan 0.000 0.504 222 H N 2.262 121.391 119.070 0.098 0.000 2.545 222 H HA 0.051 4.606 4.556 -0.001 0.000 0.282 222 H C 0.828 176.155 175.328 -0.001 0.000 1.020 222 H CA 0.612 56.691 56.048 0.051 0.000 1.243 222 H CB 0.354 30.133 29.762 0.028 0.000 1.377 222 H HN 0.307 nan 8.280 nan 0.000 0.581 223 M N 0.001 119.539 119.600 -0.103 0.000 2.419 223 M HA -0.006 4.474 4.480 -0.001 0.000 0.264 223 M C -0.403 175.533 176.300 -0.606 0.000 1.082 223 M CA 0.522 55.562 55.300 -0.433 0.000 1.119 223 M CB -0.600 31.749 32.600 -0.419 0.000 1.398 223 M HN 0.432 nan 8.290 nan 0.000 0.453 224 W N 0.941 122.225 121.300 -0.027 0.000 2.416 224 W HA 0.305 4.964 4.660 -0.001 0.000 0.294 224 W C 1.360 177.892 176.519 0.021 0.000 0.966 224 W CA -0.488 56.848 57.345 -0.015 0.000 1.686 224 W CB -0.286 29.173 29.460 -0.002 0.000 1.612 224 W HN 0.160 nan 8.180 nan 0.000 0.420 225 T N -2.110 112.520 114.554 0.126 0.000 2.881 225 T HA -0.259 4.090 4.350 -0.001 0.000 0.270 225 T C 1.745 176.503 174.700 0.097 0.000 1.068 225 T CA 1.090 63.250 62.100 0.101 0.000 1.131 225 T CB -0.029 68.873 68.868 0.057 0.000 0.871 225 T HN 0.242 nan 8.240 nan 0.000 0.479 226 I N 3.261 123.894 120.570 0.105 0.000 2.315 226 I HA -0.190 3.979 4.170 -0.001 0.000 0.251 226 I C 2.478 178.643 176.117 0.081 0.000 1.125 226 I CA 1.361 62.702 61.300 0.068 0.000 1.392 226 I CB -0.613 37.421 38.000 0.056 0.000 1.065 226 I HN 0.493 nan 8.210 nan 0.000 0.424 227 S N 0.708 116.489 115.700 0.136 0.000 2.465 227 S HA -0.125 4.344 4.470 -0.001 0.000 0.241 227 S C 2.207 176.863 174.600 0.093 0.000 1.000 227 S CA 0.753 59.023 58.200 0.117 0.000 0.964 227 S CB -1.079 62.218 63.200 0.163 0.000 0.763 227 S HN 0.534 nan 8.310 nan 0.000 0.512 228 A N 1.452 124.326 122.820 0.090 0.000 2.076 228 A HA 0.058 4.378 4.320 -0.001 0.000 0.220 228 A C 2.037 179.666 177.584 0.076 0.000 1.160 228 A CA 1.275 53.358 52.037 0.078 0.000 0.653 228 A CB -0.758 18.283 19.000 0.067 0.000 0.801 228 A HN 0.503 nan 8.150 nan 0.000 0.455 229 L N -0.302 120.957 121.223 0.060 0.000 2.353 229 L HA -0.182 4.157 4.340 -0.001 0.000 0.220 229 L C 2.493 179.423 176.870 0.099 0.000 1.133 229 L CA 1.531 56.411 54.840 0.068 0.000 0.798 229 L CB -0.537 41.527 42.059 0.008 0.000 0.922 229 L HN 0.477 nan 8.230 nan 0.000 0.445 230 Q N -0.938 118.910 119.800 0.080 0.000 2.297 230 Q HA -0.176 4.163 4.340 -0.001 0.000 0.208 230 Q C 1.889 177.942 176.000 0.088 0.000 0.981 230 Q CA 1.132 56.984 55.803 0.082 0.000 0.876 230 Q CB -0.150 28.628 28.738 0.068 0.000 0.921 230 Q HN 0.516 nan 8.270 nan 0.000 0.446 231 L N -0.669 120.609 121.223 0.092 0.000 2.567 231 L HA 0.069 4.408 4.340 -0.001 0.000 0.225 231 L C 1.087 178.006 176.870 0.081 0.000 1.119 231 L CA -0.208 54.677 54.840 0.075 0.000 0.871 231 L CB 0.018 42.115 42.059 0.063 0.000 1.036 231 L HN 0.251 nan 8.230 nan 0.000 0.459 232 H N 1.174 120.266 119.070 0.036 0.000 2.582 232 H HA 0.104 4.660 4.556 -0.001 0.000 0.345 232 H C 0.887 176.243 175.328 0.047 0.000 1.104 232 H CA 0.678 56.749 56.048 0.039 0.000 1.390 232 H CB 1.582 31.365 29.762 0.035 0.000 1.461 232 H HN -0.008 nan 8.280 nan 0.000 0.551 233 K N 3.442 123.642 120.400 -0.333 0.000 2.288 233 K HA -0.099 4.221 4.320 -0.001 0.000 0.201 233 K C 0.835 177.499 176.600 0.107 0.000 1.048 233 K CA 1.394 57.623 56.287 -0.097 0.000 0.956 233 K CB 0.024 32.422 32.500 -0.171 0.000 0.746 233 K HN 0.677 nan 8.250 nan 0.000 0.461 234 N N -0.604 118.323 118.700 0.378 0.000 2.785 234 N HA 0.368 5.108 4.740 -0.001 0.000 0.224 234 N C -1.805 173.891 175.510 0.310 0.000 1.448 234 N CA 0.186 53.429 53.050 0.322 0.000 0.748 234 N CB 0.713 39.361 38.487 0.268 0.000 1.385 234 N HN 0.396 nan 8.380 nan 0.000 0.538 235 A N 2.136 125.078 122.820 0.203 0.000 2.330 235 A HA 0.841 5.160 4.320 -0.001 0.000 0.327 235 A C -0.540 177.061 177.584 0.028 0.000 1.155 235 A CA -0.461 51.605 52.037 0.047 0.000 0.803 235 A CB 0.740 19.751 19.000 0.018 0.000 1.208 235 A HN 0.426 nan 8.150 nan 0.000 0.477 236 I N 2.355 122.916 120.570 -0.014 0.000 2.498 236 I HA 0.408 4.577 4.170 -0.001 0.000 0.290 236 I C -0.934 175.120 176.117 -0.105 0.000 1.032 236 I CA -0.296 60.971 61.300 -0.054 0.000 1.073 236 I CB 2.010 39.990 38.000 -0.034 0.000 1.251 236 I HN 0.503 nan 8.210 nan 0.000 0.426 237 I N 6.397 126.861 120.570 -0.178 0.000 2.406 237 I HA 0.391 4.560 4.170 -0.001 0.000 0.290 237 I C -0.589 175.363 176.117 -0.276 0.000 0.999 237 I CA -0.897 60.286 61.300 -0.195 0.000 1.124 237 I CB 2.196 40.073 38.000 -0.204 0.000 1.289 237 I HN 0.213 nan 8.210 nan 0.000 0.441 238 V N 5.973 125.737 119.914 -0.249 0.000 2.398 238 V HA 0.573 4.693 4.120 -0.001 0.000 0.286 238 V C -0.365 175.602 176.094 -0.212 0.000 1.026 238 V CA 0.118 62.216 62.300 -0.336 0.000 0.868 238 V CB 1.780 33.382 31.823 -0.369 0.000 0.982 238 V HN 0.789 nan 8.190 nan 0.000 0.443 239 S N 4.643 120.215 115.700 -0.215 0.000 2.536 239 S HA 0.540 5.010 4.470 -0.001 0.000 0.287 239 S C -0.767 173.765 174.600 -0.113 0.000 1.101 239 S CA -0.807 57.312 58.200 -0.135 0.000 0.950 239 S CB 1.489 64.612 63.200 -0.127 0.000 1.056 239 S HN 1.011 nan 8.310 nan 0.000 0.481 240 D N 2.693 123.053 120.400 -0.067 0.000 2.414 240 D HA 0.164 4.804 4.640 -0.001 0.000 0.251 240 D C 1.027 177.298 176.300 -0.048 0.000 1.252 240 D CA -0.428 53.541 54.000 -0.052 0.000 0.999 240 D CB 0.450 41.237 40.800 -0.021 0.000 1.093 240 D HN 0.571 nan 8.370 nan 0.000 0.515 241 K N -0.269 120.115 120.400 -0.028 0.000 2.057 241 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 241 K C 1.565 178.205 176.600 0.067 0.000 1.050 241 K CA 1.060 57.366 56.287 0.032 0.000 0.935 241 K CB -0.113 32.428 32.500 0.068 0.000 0.715 241 K HN 0.240 nan 8.250 nan 0.000 0.439 242 N N 0.753 119.371 118.700 -0.135 0.000 2.149 242 N HA -0.152 4.588 4.740 -0.001 0.000 0.188 242 N C 1.446 176.771 175.510 -0.307 0.000 1.019 242 N CA 1.451 54.175 53.050 -0.543 0.000 0.857 242 N CB -0.406 37.523 38.487 -0.930 0.000 0.997 242 N HN 0.372 nan 8.380 nan 0.000 0.426 243 A N -0.074 122.666 122.820 -0.133 0.000 2.168 243 A HA -0.039 4.281 4.320 -0.001 0.000 0.215 243 A C 1.934 179.541 177.584 0.038 0.000 1.152 243 A CA 1.509 53.518 52.037 -0.047 0.000 0.716 243 A CB -0.658 18.311 19.000 -0.053 0.000 0.794 243 A HN 0.454 nan 8.150 nan 0.000 0.465 244 T N -4.954 109.661 114.554 0.103 0.000 3.107 244 T HA 0.057 4.406 4.350 -0.001 0.000 0.249 244 T C 1.252 176.059 174.700 0.178 0.000 1.096 244 T CA 0.186 62.349 62.100 0.105 0.000 1.012 244 T CB -0.603 68.301 68.868 0.060 0.000 0.977 244 T HN 0.323 nan 8.240 nan 0.000 0.527 245 Y N 2.151 122.469 120.300 0.030 0.000 2.483 245 Y HA 0.088 4.638 4.550 -0.001 0.000 0.291 245 Y C 2.279 178.198 175.900 0.031 0.000 1.143 245 Y CA 0.425 58.563 58.100 0.063 0.000 1.289 245 Y CB -0.107 38.449 38.460 0.160 0.000 0.983 245 Y HN 0.407 nan 8.280 nan 0.000 0.556 246 E N -0.528 119.759 120.200 0.145 0.000 2.481 246 E HA 0.128 4.477 4.350 -0.001 0.000 0.198 246 E C 0.229 176.825 176.600 -0.007 0.000 1.027 246 E CA 0.046 56.477 56.400 0.052 0.000 0.900 246 E CB 0.357 30.078 29.700 0.034 0.000 0.993 246 E HN 0.331 nan 8.360 nan 0.000 0.482 247 L N 1.621 122.844 121.223 0.000 0.000 2.452 247 L HA 0.137 4.476 4.340 -0.001 0.000 0.267 247 L C 0.685 177.542 176.870 -0.022 0.000 1.188 247 L CA -0.116 54.714 54.840 -0.016 0.000 0.821 247 L CB 0.391 42.453 42.059 0.006 0.000 1.102 247 L HN -0.266 nan 8.230 nan 0.000 0.470 248 K N 0.736 121.123 120.400 -0.022 0.000 2.382 248 K HA 0.040 4.360 4.320 -0.001 0.000 0.275 248 K C 1.052 177.643 176.600 -0.014 0.000 1.009 248 K CA -0.447 55.824 56.287 -0.026 0.000 0.970 248 K CB 1.161 33.642 32.500 -0.031 0.000 0.934 248 K HN 0.342 nan 8.250 nan 0.000 0.479 249 V N 2.916 122.813 119.914 -0.028 0.000 2.277 249 V HA -0.321 3.798 4.120 -0.001 0.000 0.253 249 V C 2.181 178.277 176.094 0.003 0.000 1.067 249 V CA 2.511 64.798 62.300 -0.023 0.000 1.047 249 V CB -0.867 30.936 31.823 -0.033 0.000 0.649 249 V HN 1.150 nan 8.190 nan 0.000 0.447 250 G N -1.284 107.514 108.800 -0.002 0.000 2.432 250 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.219 250 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.219 250 G C 1.628 176.554 174.900 0.043 0.000 1.135 250 G CA 1.482 46.586 45.100 0.006 0.000 0.767 250 G HN 0.510 nan 8.290 nan 0.000 0.550 251 T N 0.682 115.271 114.554 0.058 0.000 2.737 251 T HA -0.084 4.266 4.350 -0.001 0.000 0.265 251 T C 2.548 177.415 174.700 0.278 0.000 1.038 251 T CA 1.108 63.303 62.100 0.158 0.000 1.144 251 T CB -0.254 68.704 68.868 0.150 0.000 0.866 251 T HN 0.060 nan 8.240 nan 0.000 0.434 252 V N 1.773 121.789 119.914 0.169 0.000 2.295 252 V HA -0.147 3.973 4.120 -0.001 0.000 0.246 252 V C 2.730 178.896 176.094 0.121 0.000 1.049 252 V CA 1.601 63.987 62.300 0.144 0.000 1.024 252 V CB -0.508 31.348 31.823 0.055 0.000 0.648 252 V HN 0.391 nan 8.190 nan 0.000 0.447 253 E N -0.713 119.535 120.200 0.081 0.000 2.077 253 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 253 E C 2.007 178.636 176.600 0.048 0.000 0.989 253 E CA 1.629 58.058 56.400 0.050 0.000 0.800 253 E CB -0.468 29.252 29.700 0.033 0.000 0.746 253 E HN 0.779 nan 8.360 nan 0.000 0.452 254 Y N 0.062 120.312 120.300 -0.083 0.000 2.181 254 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 254 Y C 1.981 177.710 175.900 -0.285 0.000 1.146 254 Y CA 1.497 59.468 58.100 -0.214 0.000 1.164 254 Y CB -0.351 37.911 38.460 -0.330 0.000 0.982 254 Y HN -0.076 nan 8.280 nan 0.000 0.515 255 F N 0.044 119.976 119.950 -0.031 0.000 2.335 255 F HA -0.091 4.436 4.527 -0.001 0.000 0.296 255 F C 2.101 177.825 175.800 -0.127 0.000 1.091 255 F CA 0.977 58.904 58.000 -0.122 0.000 1.399 255 F CB -0.696 38.284 39.000 -0.033 0.000 1.067 255 F HN 0.029 nan 8.300 nan 0.000 0.520 256 N N 0.516 119.255 118.700 0.064 0.000 2.069 256 N HA -0.233 4.506 4.740 -0.001 0.000 0.191 256 N C 1.591 177.078 175.510 -0.039 0.000 1.031 256 N CA 1.809 54.861 53.050 0.003 0.000 0.852 256 N CB -0.705 37.783 38.487 0.002 0.000 1.018 256 N HN 0.293 nan 8.380 nan 0.000 0.423 257 D N 0.225 120.573 120.400 -0.086 0.000 2.144 257 D HA -0.006 4.634 4.640 -0.001 0.000 0.200 257 D C 1.960 178.182 176.300 -0.131 0.000 0.978 257 D CA 0.565 54.503 54.000 -0.103 0.000 0.833 257 D CB -0.086 40.641 40.800 -0.122 0.000 0.961 257 D HN 0.239 nan 8.370 nan 0.000 0.470 258 I N 0.493 120.932 120.570 -0.219 0.000 2.208 258 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 258 I C 2.254 178.348 176.117 -0.038 0.000 1.097 258 I CA 0.932 62.125 61.300 -0.177 0.000 1.363 258 I CB -0.222 37.641 38.000 -0.229 0.000 1.051 258 I HN 0.053 nan 8.210 nan 0.000 0.413 259 E N 0.701 120.897 120.200 -0.005 0.000 2.077 259 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 259 E C 2.298 178.943 176.600 0.075 0.000 0.989 259 E CA 1.114 57.541 56.400 0.045 0.000 0.800 259 E CB -0.240 29.471 29.700 0.019 0.000 0.746 259 E HN 0.467 nan 8.360 nan 0.000 0.452 260 R N 0.559 121.083 120.500 0.040 0.000 2.066 260 R HA -0.055 4.284 4.340 -0.001 0.000 0.232 260 R C 2.325 178.680 176.300 0.090 0.000 1.131 260 R CA 0.957 57.097 56.100 0.067 0.000 0.955 260 R CB 0.002 30.319 30.300 0.028 0.000 0.851 260 R HN -0.005 nan 8.270 nan 0.000 0.432 261 K N 0.566 120.987 120.400 0.035 0.000 2.026 261 K HA -0.157 4.163 4.320 -0.001 0.000 0.208 261 K C 1.747 178.373 176.600 0.043 0.000 1.048 261 K CA 1.313 57.614 56.287 0.023 0.000 0.929 261 K CB -0.646 31.841 32.500 -0.021 0.000 0.713 261 K HN 0.100 nan 8.250 nan 0.000 0.439 262 N N 0.813 119.548 118.700 0.057 0.000 2.061 262 N HA -0.203 4.537 4.740 -0.001 0.000 0.193 262 N C 1.615 177.186 175.510 0.103 0.000 1.030 262 N CA 1.356 54.452 53.050 0.077 0.000 0.856 262 N CB -0.350 38.198 38.487 0.102 0.000 1.023 262 N HN 0.143 nan 8.380 nan 0.000 0.424 263 F N 0.692 120.659 119.950 0.028 0.000 2.259 263 F HA 0.128 4.654 4.527 -0.001 0.000 0.298 263 F C 1.110 176.923 175.800 0.021 0.000 1.088 263 F CA 0.948 58.967 58.000 0.032 0.000 1.358 263 F CB -0.071 38.953 39.000 0.039 0.000 1.040 263 F HN 0.094 nan 8.300 nan 0.000 0.505 264 N N 1.216 119.942 118.700 0.042 0.000 2.327 264 N HA -0.021 4.719 4.740 -0.001 0.000 0.231 264 N C 0.308 175.783 175.510 -0.059 0.000 1.130 264 N CA 0.302 53.337 53.050 -0.026 0.000 0.845 264 N CB -0.496 38.044 38.487 0.089 0.000 1.073 264 N HN 0.469 nan 8.380 nan 0.000 0.496 265 N N 0.628 119.277 118.700 -0.085 0.000 2.322 265 N HA -0.049 4.690 4.740 -0.001 0.000 0.194 265 N C -0.322 175.149 175.510 -0.065 0.000 1.126 265 N CA 0.039 53.057 53.050 -0.054 0.000 0.845 265 N CB 0.118 38.585 38.487 -0.033 0.000 0.976 265 N HN -0.165 nan 8.380 nan 0.000 0.475 266 D N -0.544 119.798 120.400 -0.097 0.000 3.012 266 D HA -0.173 4.467 4.640 -0.001 0.000 0.222 266 D C -0.559 175.699 176.300 -0.071 0.000 1.167 266 D CA 0.658 54.609 54.000 -0.083 0.000 0.854 266 D CB -1.364 39.405 40.800 -0.052 0.000 1.107 266 D HN 0.434 nan 8.370 nan 0.000 0.421 267 L N -1.195 119.981 121.223 -0.078 0.000 2.286 267 L HA 0.635 4.975 4.340 -0.001 0.000 0.265 267 L C 1.262 178.094 176.870 -0.062 0.000 1.012 267 L CA -0.751 54.056 54.840 -0.055 0.000 0.818 267 L CB 0.878 42.916 42.059 -0.034 0.000 1.337 267 L HN -0.035 nan 8.230 nan 0.000 0.438 268 K N 0.000 120.377 120.400 -0.039 0.000 2.780 268 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 268 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 268 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 268 K HN 0.000 nan 8.250 nan 0.000 0.543